Ca21(Mn2Bi9)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-581814 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca21(Mn2Bi9)2

MP-ID

mp-581814

Elements

Sites

Density

6.0259

g/cm³

Volume

2,658.12

Å³

Cell a

12.4299

Cell b

12.4299

Cell c

17.2215

α Angle

88.20

β Angle

88.20

γ Angle

90.17

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.12	12.4237	2.1	(1,0,0)
10.05	8.8027	2.3	(1,-1,0)
10.28	8.6023	2.1	(0,0,2)
14.10	6.2811	1.4	(1,1,2)
14.40	6.1523	1.2	(1,-1,2)
14.74	6.0084	13.2	(1,1,-2)
16.58	5.3456	2.4	(2,1,1)
17.00	5.2157	4.6	(2,1,-1)
17.23	5.1457	6.1	(1,0,-3)
17.87	4.9626	14.1	(2,0,-2)
18.46	4.8051	1.6	(1,-1,3)
19.40	4.5750	1.1	(2,1,-2)
20.18	4.4013	42.6	(2,-2,0)
20.26	4.3836	15.2	(2,2,0)
20.65	4.3011	8.6	(0,0,4)
20.75	4.2813	2.5	(2,0,3)
21.42	4.1492	1.3	(2,0,-3)
21.65	4.1045	2.0	(1,0,4)
21.92	4.0554	90.1	(3,0,1)
22.10	4.0222	68.0	(2,-1,3)
22.24	3.9977	96.7	(3,0,-1)
22.35	3.9778	6.7	(2,2,2)
22.42	3.9659	100.0	(2,-1,-3)
22.61	3.9335	9.6	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.86066

eV/atom

Energy/atom

-30.15318

eV/atom

Energy above Hull

0.0424

eV/atom

Uncorrected Energy

-4.1615

eV/atom

Volume/atom

30.91

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.8955

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.488

Element Family

Alkali-AlkEarth

Solute Fraction

0.512

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9355

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7774

J/mol·K

Ω Parameter

0.2157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4848

smaller = more stable mixing

VEC

3.721

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8515

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.511

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.488

Related Tasks

Related computation task IDs (1)

aaacyebp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-581814

Reference Citation

The crystal structure and related material properties of Ca21(Mn2Bi9)2 were obtained from the Materials Project database (MP-ID: mp-581814, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ca21(Mn2Bi9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.42990371
_cell_length_b   12.42990371
_cell_length_c   17.22145491
_cell_angle_alpha   88.20474333
_cell_angle_beta   88.20474333
_cell_angle_gamma   90.17457442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca21(Mn2Bi9)2
_chemical_formula_sum   'Ca42 Mn8 Bi36'
_cell_volume   2658.12494655
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.24201000  0.48077200  0.43338700  1.0
  Ca  Ca1  1  0.23209000  0.40756800  0.65579400  1.0
  Ca  Ca2  1  0.08992800  0.57886600  0.24040100  1.0
  Ca  Ca3  1  0.93934100  0.68477000  0.88238700  1.0
  Ca  Ca4  1  0.25139000  0.73640800  0.57918900  1.0
  Ca  Ca5  1  0.25636400  0.07930500  0.84061300  1.0
  Ca  Ca6  1  0.59243200  0.76791000  0.84420600  1.0
  Ca  Ca7  1  0.73640800  0.25139000  0.07918900  1.0
  Ca  Ca8  1  0.40756800  0.23209000  0.15579400  1.0
  Ca  Ca9  1  0.48681700  0.31646900  0.56460900  1.0
  Ca  Ca10  1  0.92069500  0.74363600  0.65938700  1.0
  Ca  Ca11  1  0.42841900  0.57158100  0.25000000  1.0
  Ca  Ca12  1  0.42272900  0.18874000  0.37819900  1.0
  Ca  Ca13  1  0.57886600  0.08992800  0.74040100  1.0
  Ca  Ca14  1  0.26646200  0.99790900  0.06231200  1.0
  Ca  Ca15  1  0.42113400  0.91007200  0.25959900  1.0
  Ca  Ca16  1  0.00209100  0.73353800  0.43768800  1.0
  Ca  Ca17  1  0.81126000  0.57727100  0.12180100  1.0
  Ca  Ca18  1  0.00494500  0.82326100  0.07319400  1.0
  Ca  Ca19  1  0.57727100  0.81126000  0.62180100  1.0
  Ca  Ca20  1  0.51318300  0.68353100  0.43539100  1.0
  Ca  Ca21  1  0.26359200  0.74861000  0.92081100  1.0
  Ca  Ca22  1  0.18874000  0.42272900  0.87819900  1.0
  Ca  Ca23  1  0.06065900  0.31523000  0.11761300  1.0
  Ca  Ca24  1  0.31523000  0.06065900  0.61761300  1.0
  Ca  Ca25  1  0.99790900  0.26646200  0.56231200  1.0
  Ca  Ca26  1  0.57158100  0.42841900  0.75000000  1.0
  Ca  Ca27  1  0.51922800  0.75799000  0.06661300  1.0
  Ca  Ca28  1  0.17673900  0.99505500  0.42680600  1.0
  Ca  Ca29  1  0.75799000  0.51922800  0.56661300  1.0
  Ca  Ca30  1  0.74861000  0.26359200  0.42081100  1.0
  Ca  Ca31  1  0.99505500  0.17673900  0.92680600  1.0
  Ca  Ca32  1  0.68353100  0.51318300  0.93539100  1.0
  Ca  Ca33  1  0.07930500  0.25636400  0.34061300  1.0
  Ca  Ca34  1  0.68477000  0.93934100  0.38238700  1.0
  Ca  Ca35  1  0.82326100  0.00494500  0.57319400  1.0
  Ca  Ca36  1  0.48077200  0.24201000  0.93338700  1.0
  Ca  Ca37  1  0.74363600  0.92069500  0.15938700  1.0
  Ca  Ca38  1  0.73353800  0.00209100  0.93768800  1.0
  Ca  Ca39  1  0.31646900  0.48681700  0.06460900  1.0
  Ca  Ca40  1  0.91007200  0.42113400  0.75959900  1.0
  Ca  Ca41  1  0.76791000  0.59243200  0.34420600  1.0
  Mn  Mn42  1  0.36038300  0.63961700  0.75000000  1.0
  Mn  Mn43  1  0.63961700  0.36038300  0.25000000  1.0
  Mn  Mn44  1  0.99897400  0.00102600  0.75000000  1.0
  Mn  Mn45  1  0.84191300  0.15808700  0.75000000  1.0
  Mn  Mn46  1  0.15379200  0.84620800  0.75000000  1.0
  Mn  Mn47  1  0.84620800  0.15379200  0.25000000  1.0
  Mn  Mn48  1  0.00102600  0.99897400  0.25000000  1.0
  Mn  Mn49  1  0.15808700  0.84191300  0.25000000  1.0
  Bi  Bi50  1  0.24271300  0.23931600  0.00020700  1.0
  Bi  Bi51  1  0.08015400  0.57863700  0.03678700  1.0
  Bi  Bi52  1  0.07956900  0.93355700  0.59936500  1.0
  Bi  Bi53  1  0.74591000  0.27184500  0.62511200  1.0
  Bi  Bi54  1  0.92043100  0.06644300  0.40063500  1.0
  Bi  Bi55  1  0.57863700  0.08015400  0.53678700  1.0
  Bi  Bi56  1  0.23931600  0.24271300  0.50020700  1.0
  Bi  Bi57  1  0.91984600  0.42136300  0.96321300  1.0
  Bi  Bi58  1  0.22073000  0.07162800  0.24563900  1.0
  Bi  Bi59  1  0.77927000  0.92837200  0.75436100  1.0
  Bi  Bi60  1  0.04005700  0.53954600  0.57960400  1.0
  Bi  Bi61  1  0.72815500  0.25409000  0.87488800  1.0
  Bi  Bi62  1  0.07162800  0.22073000  0.74563900  1.0
  Bi  Bi63  1  0.61033700  0.74443000  0.25302200  1.0
  Bi  Bi64  1  0.25557000  0.38966300  0.24697800  1.0
  Bi  Bi65  1  0.53954600  0.04005700  0.07960400  1.0
  Bi  Bi66  1  0.25409000  0.72815500  0.37488800  1.0
  Bi  Bi67  1  0.76068400  0.75728700  0.49979300  1.0
  Bi  Bi68  1  0.46045400  0.95994300  0.92039600  1.0
  Bi  Bi69  1  0.44778600  0.56651500  0.60491200  1.0
  Bi  Bi70  1  0.38217700  0.86977800  0.74140900  1.0
  Bi  Bi71  1  0.92837200  0.77927000  0.25436100  1.0
  Bi  Bi72  1  0.93355700  0.07956900  0.09936500  1.0
  Bi  Bi73  1  0.95994300  0.46045400  0.42039600  1.0
  Bi  Bi74  1  0.43348500  0.55221400  0.89508800  1.0
  Bi  Bi75  1  0.75728700  0.76068400  0.99979300  1.0
  Bi  Bi76  1  0.38966300  0.25557000  0.74697800  1.0
  Bi  Bi77  1  0.42136300  0.91984600  0.46321300  1.0
  Bi  Bi78  1  0.56651500  0.44778600  0.10491200  1.0
  Bi  Bi79  1  0.13022200  0.61782300  0.75859100  1.0
  Bi  Bi80  1  0.86977800  0.38217700  0.24140900  1.0
  Bi  Bi81  1  0.55221400  0.43348500  0.39508800  1.0
  Bi  Bi82  1  0.74443000  0.61033700  0.75302200  1.0
  Bi  Bi83  1  0.27184500  0.74591000  0.12511200  1.0
  Bi  Bi84  1  0.61782300  0.13022200  0.25859100  1.0
  Bi  Bi85  1  0.06644300  0.92043100  0.90063500  1.0

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