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CaMnBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-611153 · Space group: P4/nmm (#129)

Basic Information

Formula
CaMnBi2
MP-ID
mp-611153
Elements
3
Sites
16
Density
7.5790
g/cm³
Volume
449.57
ų
Cell a
6.4426
Å
Cell b
6.4103
Å
Cell c
11.7962
Å
α Angle
74.23
°
β Angle
74.16
°
γ Angle
90.03
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.12 10.8858 12.4 (0,0,1)
16.29 5.4429 40.9 (0,0,2)
21.18 4.1946 20.1 (1,-1,-1)
21.18 4.1940 20.0 (1,-1,1)
21.19 4.1928 19.7 (1,1,2)
21.19 4.1924 19.6 (1,1,0)
24.53 3.6286 100.0 (0,0,3)
25.53 3.4891 29.0 (1,-1,-2)
25.54 3.4884 29.0 (1,-1,2)
25.54 3.4880 29.7 (1,1,3)
25.54 3.4876 29.8 (1,1,-1)
28.90 3.0889 38.1 (2,0,0)
28.91 3.0888 38.1 (2,0,2)
29.04 3.0748 37.6 (0,2,2)
29.04 3.0745 37.7 (0,2,0)
31.55 2.8360 2.7 (1,-1,-3)
31.55 2.8355 2.6 (1,-1,3)
31.55 2.8354 2.4 (1,1,4)
31.56 2.8351 2.4 (1,1,-2)
32.29 2.7722 65.2 (2,0,-1)
32.29 2.7721 65.2 (2,0,3)
32.41 2.7621 64.6 (0,2,3)
32.42 2.7616 64.5 (0,2,-1)
32.91 2.7215 11.2 (0,0,4)
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Energy Properties

Formation Energy/atom
-0.32625
eV/atom
Energy/atom
-35.00779
eV/atom
Energy above Hull
0.1360
eV/atom
Uncorrected Energy
-5.0010
eV/atom
Volume/atom
28.10
ų
c/a Ratio
1.8310

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.6182
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.384%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4202
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.016
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.418
Family
Bi-rich Multi-Component
Matrix Element
Bi · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-611153
Reference Citation

The crystal structure and related material properties of CaMnBi2 were obtained from the Materials Project database (MP-ID: mp-611153, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CaMnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44254694
_cell_length_b   6.41031493
_cell_length_c   11.79622894
_cell_angle_alpha   74.22964709
_cell_angle_beta   74.16380442
_cell_angle_gamma   90.02735466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnBi2
_chemical_formula_sum   'Ca4 Mn4 Bi8'
_cell_volume   449.56947136
_cell_formula_units_Z   4
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  0.36928600  0.11933300  0.26142800  1.0
  Ca  Ca1  1  0.86930100  0.61927300  0.26141900  1.0
  Ca  Ca2  1  0.13074800  0.38069200  0.73857100  1.0
  Ca  Ca3  1  0.63073200  0.88062500  0.73857500  1.0
  Mn  Mn4  1  0.24977700  0.99994100  0.00008600  1.0
  Mn  Mn5  1  0.75003100  0.00015800  0.99997600  1.0
  Mn  Mn6  1  0.74990000  0.49992300  0.00005100  1.0
  Mn  Mn7  1  0.25013600  0.50008800  0.99991800  1.0
  Bi  Bi8  1  0.99972400  0.74978900  0.50046000  1.0
  Bi  Bi9  1  0.49972400  0.24979100  0.50046000  1.0
  Bi  Bi10  1  0.50031100  0.75017800  0.49952700  1.0
  Bi  Bi11  1  0.00030400  0.25017400  0.49953800  1.0
  Bi  Bi12  1  0.07925100  0.82910000  0.84174300  1.0
  Bi  Bi13  1  0.57898700  0.32914200  0.84167000  1.0
  Bi  Bi14  1  0.42072900  0.67085800  0.15827600  1.0
  Bi  Bi15  1  0.92106000  0.17093600  0.15830100  1.0
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