Cr3(BiO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296001 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cr3(BiO4)2

MP-ID

mp-3296001

Elements

Sites

Density

7.2391

g/cm³

Volume

161.02

Å³

Cell a

6.3871

Cell b

6.3871

Cell c

5.0899

α Angle

71.77

β Angle

71.77

γ Angle

56.02

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
16.81	5.2729	20.8	(1,1,0)
17.00	5.2146	1.8	(1,0,0)
18.64	4.7596	13.4	(0,0,1)
20.22	4.3908	4.4	(1,1,1)
22.99	3.8692	97.6	(1,0,1)
27.50	3.2438	81.1	(1,0,-1)
29.40	3.0380	37.8	(1,1,-1)
29.45	3.0330	26.5	(1,2,0)
29.45	3.0330	26.5	(2,1,0)
29.70	3.0084	100.0	(2,1,1)
29.78	2.9997	31.6	(1,-1,0)
32.47	2.7573	10.9	(2,2,1)
34.00	2.6365	14.2	(2,2,0)
34.40	2.6073	57.8	(2,0,0)
35.37	2.5377	19.3	(1,-1,1)
35.46	2.5314	28.5	(1,1,2)
36.27	2.4769	9.4	(2,0,1)
38.74	2.3243	16.1	(1,0,2)
39.83	2.2633	2.2	(2,1,-1)
40.39	2.2330	2.5	(1,2,2)
40.39	2.2330	2.5	(2,1,2)
41.12	2.1954	13.6	(2,2,2)
42.34	2.1345	14.2	(2,0,-1)
43.01	2.1030	13.3	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.95897

eV/atom

Energy/atom

-18.11319

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1132

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

0.7969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

1.0856

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.461%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8034

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.397

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.588

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (1)

aaahfnth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296001

Reference Citation

The crystal structure and related material properties of Cr3(BiO4)2 were obtained from the Materials Project database (MP-ID: mp-3296001, 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

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Raw CIF Data

# generated using pymatgen
data_Cr3(BiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38707967
_cell_length_b   6.38707991
_cell_length_c   5.08992251
_cell_angle_alpha   71.76808402
_cell_angle_beta   71.76808571
_cell_angle_gamma   56.02313031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3(BiO4)2
_chemical_formula_sum   'Cr3 Bi2 O8'
_cell_volume   161.01535621
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.74644685  0.25355315  1.00000000  1.0
  Cr  Cr2  1  0.25355315  0.74644685  0.00000000  1.0
  Bi  Bi3  1  0.71181398  0.71181398  0.33007276  1.0
  Bi  Bi4  1  0.28818602  0.28818602  0.66992724  1.0
  O  O5  1  0.39474229  0.39474229  0.95830305  1.0
  O  O6  1  0.60525771  0.60525771  0.04169695  1.0
  O  O7  1  0.90511058  0.90511058  0.90804296  1.0
  O  O8  1  0.09488942  0.09488942  0.09195704  1.0
  O  O9  1  0.32628437  0.88061495  0.60022359  1.0
  O  O10  1  0.88061495  0.32628437  0.60022359  1.0
  O  O11  1  0.11938505  0.67371563  0.39977641  1.0
  O  O12  1  0.67371563  0.11938505  0.39977641  1.0

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