CrBiO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-775434 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

CrBiO4

MP-ID

mp-775434

Elements

Sites

Density

6.1188

g/cm³

Volume

176.39

Å³

Cell a

6.1432

Cell b

6.1432

Cell c

6.1432

α Angle

106.04

β Angle

106.04

γ Angle

116.58

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
18.24	4.8630	51.0	(1,0,-1)
24.08	3.6955	100.0	(1,-1,1)
30.38	2.9423	22.1	(2,-1,-1)
32.60	2.7469	74.0	(1,1,-2)
34.32	2.6131	25.8	(2,-2,0)
36.97	2.4315	1.7	(2,0,-2)
39.13	2.3019	16.7	(2,-1,-2)
43.80	2.0667	11.2	(2,1,-2)
46.48	1.9538	16.5	(3,-2,-1)
48.06	1.8933	61.1	(3,-1,-2)
49.32	1.8478	15.7	(2,-2,2)
50.60	1.8038	8.1	(2,1,-3)
53.02	1.7273	6.2	(3,-2,-2)
55.61	1.6527	15.3	(3,-3,1)
56.79	1.6210	3.6	(3,0,-3)
57.05	1.6144	3.6	(2,2,-2)
60.37	1.5332	17.7	(4,-2,-1)
62.57	1.4845	2.8	(4,-1,-2)
62.81	1.4794	12.4	(3,1,-3)
64.69	1.4409	8.3	(4,-3,-1)
68.06	1.3775	4.2	(4,-1,-3)
68.29	1.3735	10.9	(2,2,-4)
70.09	1.3425	2.4	(4,-3,-2)
71.32	1.3224	15.5	(4,-2,-3)

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Energy Properties

Formation Energy/atom

-1.73555

eV/atom

Energy/atom

-7.29138

eV/atom

Energy above Hull

0.0524

eV/atom

Uncorrected Energy

-6.5002

eV/atom

Volume/atom

14.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.0287

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7614

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadqdwf aaadvcix aaadzzfw aaaeplui aaafayar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775434

Reference Citation

The crystal structure and related material properties of CrBiO4 were obtained from the Materials Project database (MP-ID: mp-775434, 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_CrBiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14323713
_cell_length_b   6.14323713
_cell_length_c   6.14323713
_cell_angle_alpha   106.03681455
_cell_angle_beta   106.03681455
_cell_angle_gamma   116.58276592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBiO4
_chemical_formula_sum   'Cr2 Bi2 O8'
_cell_volume   176.38533475
_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
  Cr  Cr0  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi2  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi3  1  0.25000000  0.75000000  0.50000000  1.0
  O  O4  1  0.92239700  0.60162300  0.67922500  1.0
  O  O5  1  0.39837700  0.07760300  0.32077500  1.0
  O  O6  1  0.92239700  0.24317200  0.32077500  1.0
  O  O7  1  0.75682800  0.07760300  0.67922500  1.0
  O  O8  1  0.49317200  0.67239700  0.82077500  1.0
  O  O9  1  0.32760300  0.50682800  0.17922500  1.0
  O  O10  1  0.85162300  0.67239700  0.17922500  1.0
  O  O11  1  0.32760300  0.14837700  0.82077500  1.0

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