Bi24Br10O31

高熵材料 HEA 传统材料 TRA

MP-ID: mp-852444 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Bi24Br10O31

MP-ID

mp-852444

Elements

Sites

Density

7.9968

g/cm³

Volume

1,310.40

Å³

Cell a

10.5778

Cell b

15.5029

Cell c

8.0619

α Angle

97.60

β Angle

90.28

γ Angle

90.28

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.36	10.5775	2.9	(1,0,0)
11.52	7.6833	7.5	(0,2,0)
13.85	6.3932	11.2	(1,0,-1)
13.93	6.3590	1.5	(1,0,1)
14.21	6.2330	10.2	(1,-2,0)
14.29	6.1999	6.4	(1,2,0)
14.90	5.9453	16.4	(0,2,-1)
17.11	5.1831	2.2	(1,-2,1)
17.11	5.1823	3.8	(1,2,-1)
18.95	4.6841	9.0	(1,-2,-1)
19.06	4.6566	1.9	(1,2,1)
20.44	4.3451	1.9	(2,2,0)
23.70	3.7539	1.7	(0,2,-2)
23.76	3.7446	2.6	(1,0,-2)
24.08	3.6961	1.4	(2,2,1)
24.34	3.6563	1.6	(0,4,-1)
24.61	3.6174	100.0	(1,-4,0)
24.70	3.6044	1.1	(1,4,0)
25.15	3.5405	80.5	(1,2,-2)
25.19	3.5349	2.1	(1,-2,2)
25.26	3.5258	1.8	(3,0,0)
25.76	3.4586	2.7	(1,-4,1)
27.05	3.2963	3.8	(0,4,1)
27.71	3.2192	2.4	(3,0,1)

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Energy Properties

Formation Energy/atom

1.91071

eV/atom

Energy/atom

-2.13724

eV/atom

Energy above Hull

3.4562

eV/atom

Uncorrected Energy

-1.8096

eV/atom

Volume/atom

20.16

Å³

c/a Ratio

0.7622

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.477

Element Family

Metalloid-Nonmetal

Solute Fraction

0.523

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0090

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3885

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.463%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6498

smaller = more stable mixing

VEC

4.523

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9184

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwnai aaabwrwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-852444

Reference Citation

The crystal structure and related material properties of Bi24Br10O31 were obtained from the Materials Project database (MP-ID: mp-852444, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Bi24Br10O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57780400
_cell_length_b   15.50291879
_cell_length_c   8.06187459
_cell_angle_alpha   97.59866403
_cell_angle_beta   90.27949117
_cell_angle_gamma   90.28126305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi24Br10O31
_chemical_formula_sum   'Bi24 Br10 O31'
_cell_volume   1310.39580541
_cell_formula_units_Z   1
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
  Bi  Bi0  1  0.69592300  0.67849100  0.08269100  1.0
  Bi  Bi1  1  0.69141900  0.14693100  0.05856700  1.0
  Bi  Bi2  1  0.09500700  0.46355600  0.06754000  1.0
  Bi  Bi3  1  0.08793400  0.98369100  0.07427200  1.0
  Bi  Bi4  1  0.93134300  0.72482600  0.25026500  1.0
  Bi  Bi5  1  0.93012800  0.22443700  0.20718400  1.0
  Bi  Bi6  1  0.35220200  0.61023300  0.25147700  1.0
  Bi  Bi7  1  0.35277300  0.11167200  0.25427500  1.0
  Bi  Bi8  1  0.17178900  0.80136700  0.38684400  1.0
  Bi  Bi9  1  0.17273800  0.29972500  0.39008300  1.0
  Bi  Bi10  1  0.59164000  0.15053000  0.43530700  1.0
  Bi  Bi11  1  0.59391900  0.65219200  0.44896800  1.0
  Bi  Bi12  1  0.40768200  0.85695000  0.54936700  1.0
  Bi  Bi13  1  0.40879800  0.35688100  0.54996800  1.0
  Bi  Bi14  1  0.82452100  0.71001600  0.61161000  1.0
  Bi  Bi15  1  0.83039000  0.21336500  0.60214800  1.0
  Bi  Bi16  1  0.65248700  0.94573100  0.74776000  1.0
  Bi  Bi17  1  0.65412300  0.41445700  0.75097800  1.0
  Bi  Bi18  1  0.06461000  0.76493000  0.79109100  1.0
  Bi  Bi19  1  0.06660300  0.27688400  0.75227800  1.0
  Bi  Bi20  1  0.89834900  0.99915800  0.89825400  1.0
  Bi  Bi21  1  0.88524400  0.51716400  0.94302500  1.0
  Bi  Bi22  1  0.31208500  0.81265600  0.91085900  1.0
  Bi  Bi23  1  0.30598700  0.31971300  0.91072100  1.0
  Br  Br24  1  0.53050100  0.88123000  0.20613500  1.0
  Br  Br25  1  0.53101800  0.38036100  0.19917800  1.0
  Br  Br26  1  0.75617900  0.43886600  0.35715300  1.0
  Br  Br27  1  0.75789700  0.93986800  0.34323600  1.0
  Br  Br28  1  0.00263300  0.00302500  0.49964500  1.0
  Br  Br29  1  0.99833600  0.50611200  0.50915200  1.0
  Br  Br30  1  0.24531300  0.06890600  0.65199200  1.0
  Br  Br31  1  0.24584100  0.57024900  0.65734700  1.0
  Br  Br32  1  0.46720700  0.59864500  0.83673500  1.0
  Br  Br33  1  0.45469800  0.09999300  0.84472900  1.0
  O  O34  1  0.00747400  0.76671000  0.97718400  1.0
  O  O35  1  0.00120200  0.23340000  0.02898500  1.0
  O  O36  1  0.83373200  0.68901800  0.08926500  1.0
  O  O37  1  0.82619900  0.23125700  0.05284500  1.0
  O  O38  1  0.95224600  0.96437900  0.15420500  1.0
  O  O39  1  0.96022200  0.50338600  0.14094100  1.0
  O  O40  1  0.31947400  0.80654100  0.10646600  1.0
  O  O41  1  0.31061900  0.31822000  0.10664300  1.0
  O  O42  1  0.08143300  0.77834800  0.23040700  1.0
  O  O43  1  0.08572600  0.27785900  0.23519300  1.0
  O  O44  1  0.21392200  0.56003300  0.30565700  1.0
  O  O45  1  0.21345200  0.05786300  0.30279400  1.0
  O  O46  1  0.32918400  0.83609300  0.37277700  1.0
  O  O47  1  0.32880800  0.33318200  0.37431100  1.0
  O  O48  1  0.44329700  0.61517200  0.46447100  1.0
  O  O49  1  0.44138400  0.11424900  0.45857700  1.0
  O  O50  1  0.55345100  0.38906700  0.52807400  1.0
  O  O51  1  0.55333300  0.89489800  0.53399400  1.0
  O  O52  1  0.67687700  0.68032900  0.62958400  1.0
  O  O53  1  0.67534000  0.16386100  0.61190900  1.0
  O  O54  1  0.79181700  0.96151900  0.70610300  1.0
  O  O55  1  0.79090400  0.44560900  0.68882400  1.0
  O  O56  1  0.91753300  0.22258800  0.76566800  1.0
  O  O57  1  0.90274500  0.73990600  0.78287700  1.0
  O  O58  1  0.71751900  0.53887600  0.91951100  1.0
  O  O59  1  0.68064700  0.18779800  0.86129600  1.0
  O  O60  1  0.03976300  0.03151200  0.84205300  1.0
  O  O61  1  0.03733800  0.49408900  0.86144000  1.0
  O  O62  1  0.17923000  0.83238200  0.92540000  1.0
  O  O63  1  0.16974100  0.30629800  0.91571200  1.0
  O  O64  1  0.70643800  0.90583200  0.97449800  1.0

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