Ba10Li2Bi4O21

High-Entropy Materials HEA

MP-ID: mp-774832 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Ba10Li2Bi4O21

MP-ID

mp-774832

Elements

Sites

Density

6.3631

g/cm³

Volume

1,335.64

Å³

Cell a

6.0988

Cell b

14.7417

Cell c

14.8560

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Yes

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
8.45	10.4641	3.3	(0,1,1)
11.91	7.4280	20.3	(0,0,2)
12.01	7.3709	35.8	(0,2,0)
13.35	6.6335	12.1	(0,1,2)
13.41	6.6028	2.5	(0,2,1)
15.71	5.6418	4.7	(1,0,1)
16.83	5.2691	1.3	(1,1,1)
16.95	5.2321	2.8	(0,2,2)
18.89	4.6988	16.1	(1,2,0)
18.90	4.6942	6.4	(0,1,3)
19.02	4.6653	3.7	(0,3,1)
19.77	4.4896	15.2	(1,1,2)
21.62	4.1105	1.9	(0,2,3)
21.68	4.0983	10.2	(0,3,2)
22.39	3.9710	3.5	(1,2,2)
23.14	3.8443	22.6	(1,0,3)
23.92	3.7199	8.7	(1,1,3)
24.72	3.6015	11.3	(0,1,4)
24.89	3.5770	2.5	(0,4,1)
25.54	3.4880	3.8	(0,3,3)
26.14	3.4086	49.4	(1,2,3)
26.20	3.4016	1.4	(1,3,2)
26.88	3.3167	38.6	(0,2,4)
27.01	3.3014	16.6	(0,4,2)

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Energy Properties

Formation Energy/atom

-2.36806

eV/atom

Energy/atom

-6.21873

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.8288

eV/atom

Volume/atom

18.05

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5366

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.568

Element Family

Metalloid-Nonmetal

Solute Fraction

0.432

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0733

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9233

J/mol·K

Ω Parameter

3.5114

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1622

smaller = more stable mixing

VEC

3.405

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.978

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7742

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyocr aaabzjxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774832

Reference Citation

The crystal structure and related material properties of Ba10Li2Bi4O21 were obtained from the Materials Project database (MP-ID: mp-774832, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba10Li2Bi4O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09874800
_cell_length_b   14.74169900
_cell_length_c   14.85599800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba10Li2Bi4O21
_chemical_formula_sum   'Ba20 Li4 Bi8 O42'
_cell_volume   1335.64197893
_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
  Ba  Ba0  1  0.00000000  0.00185200  0.09010900  1.0
  Ba  Ba1  1  0.00000000  0.07810800  0.57400800  1.0
  Ba  Ba2  1  0.50000000  0.16512000  0.21382400  1.0
  Ba  Ba3  1  0.50000000  0.17398700  0.79650700  1.0
  Ba  Ba4  1  0.50000000  0.24822200  0.49610500  1.0
  Ba  Ba5  1  0.00000000  0.24890700  0.99701500  1.0
  Ba  Ba6  1  0.00000000  0.32356600  0.29840500  1.0
  Ba  Ba7  1  0.00000000  0.34300000  0.70902400  1.0
  Ba  Ba8  1  0.50000000  0.40691100  0.08284100  1.0
  Ba  Ba9  1  0.50000000  0.49497500  0.58654900  1.0
  Ba  Ba10  1  0.00000000  0.50185200  0.90989100  1.0
  Ba  Ba11  1  0.00000000  0.57810800  0.42599200  1.0
  Ba  Ba12  1  0.50000000  0.66512000  0.78617600  1.0
  Ba  Ba13  1  0.50000000  0.67398700  0.20349300  1.0
  Ba  Ba14  1  0.50000000  0.74822200  0.50389500  1.0
  Ba  Ba15  1  0.00000000  0.74890700  0.00298500  1.0
  Ba  Ba16  1  0.00000000  0.82356600  0.70159500  1.0
  Ba  Ba17  1  0.00000000  0.84300000  0.29097600  1.0
  Ba  Ba18  1  0.50000000  0.90691100  0.91715900  1.0
  Ba  Ba19  1  0.50000000  0.99497500  0.41345100  1.0
  Li  Li20  1  0.50000000  0.12134900  0.00584200  1.0
  Li  Li21  1  0.00000000  0.37176300  0.50547200  1.0
  Li  Li22  1  0.50000000  0.62134900  0.99415800  1.0
  Li  Li23  1  0.00000000  0.87176300  0.49452800  1.0
  Bi  Bi24  1  0.00000000  0.03551600  0.84893500  1.0
  Bi  Bi25  1  0.00000000  0.08577400  0.31721200  1.0
  Bi  Bi26  1  0.50000000  0.41132700  0.81744600  1.0
  Bi  Bi27  1  0.50000000  0.45593800  0.34537600  1.0
  Bi  Bi28  1  0.00000000  0.53551600  0.15106500  1.0
  Bi  Bi29  1  0.00000000  0.58577400  0.68278800  1.0
  Bi  Bi30  1  0.50000000  0.91132700  0.18255400  1.0
  Bi  Bi31  1  0.50000000  0.95593800  0.65462400  1.0
  O  O32  1  0.24066000  0.02337700  0.74295000  1.0
  O  O33  1  0.75934000  0.02337700  0.74295000  1.0
  O  O34  1  0.25041600  0.00006500  0.24843600  1.0
  O  O35  1  0.74958400  0.00006500  0.24843600  1.0
  O  O36  1  0.50000000  0.00744100  0.07726900  1.0
  O  O37  1  0.50000000  0.08396400  0.58609000  1.0
  O  O38  1  0.76256600  0.10467500  0.92684100  1.0
  O  O39  1  0.23743400  0.10467500  0.92684100  1.0
  O  O40  1  0.25501300  0.16006600  0.37559500  1.0
  O  O41  1  0.74498700  0.16006600  0.37559500  1.0
  O  O42  1  0.00000000  0.16572500  0.19511000  1.0
  O  O43  1  0.50000000  0.23965600  0.05851000  1.0
  O  O44  1  0.00000000  0.25338300  0.56687900  1.0
  O  O45  1  0.50000000  0.34480800  0.25605100  1.0
  O  O46  1  0.50000000  0.33367300  0.69423600  1.0
  O  O47  1  0.76108900  0.33422800  0.86946100  1.0
  O  O48  1  0.23891100  0.33422800  0.86946100  1.0
  O  O49  1  0.25621400  0.40070900  0.43009100  1.0
  O  O50  1  0.74378600  0.40070900  0.43009100  1.0
  O  O51  1  0.00000000  0.40837000  0.08948600  1.0
  O  O52  1  0.00000000  0.48352000  0.58385400  1.0
  O  O53  1  0.24066000  0.52337700  0.25705000  1.0
  O  O54  1  0.75934000  0.52337700  0.25705000  1.0
  O  O55  1  0.25041600  0.50006500  0.75156400  1.0
  O  O56  1  0.74958400  0.50006500  0.75156400  1.0
  O  O57  1  0.50000000  0.50744100  0.92273100  1.0
  O  O58  1  0.50000000  0.58396400  0.41391000  1.0
  O  O59  1  0.76256600  0.60467500  0.07315900  1.0
  O  O60  1  0.23743400  0.60467500  0.07315900  1.0
  O  O61  1  0.25501300  0.66006600  0.62440500  1.0
  O  O62  1  0.74498700  0.66006600  0.62440500  1.0
  O  O63  1  0.00000000  0.66572500  0.80489000  1.0
  O  O64  1  0.50000000  0.73965600  0.94149000  1.0
  O  O65  1  0.00000000  0.75338300  0.43312100  1.0
  O  O66  1  0.50000000  0.84480800  0.74394900  1.0
  O  O67  1  0.50000000  0.83367300  0.30576400  1.0
  O  O68  1  0.76108900  0.83422800  0.13053900  1.0
  O  O69  1  0.23891100  0.83422800  0.13053900  1.0
  O  O70  1  0.25621400  0.90070900  0.56990900  1.0
  O  O71  1  0.74378600  0.90070900  0.56990900  1.0
  O  O72  1  0.00000000  0.90837000  0.91051400  1.0
  O  O73  1  0.00000000  0.98352000  0.41614600  1.0

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