CrBiO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044207 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CrBiO5

MP-ID

mp-1044207

Elements

Sites

Density

4.0646

g/cm³

Volume

557.20

Å³

Cell a

5.9081

Cell b

9.0339

Cell c

11.0840

α Angle

90.00

β Angle

90.00

γ Angle

109.63

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
13.12	6.7493	9.1	(0,1,1)
15.83	5.5977	100.0	(1,-1,0)
15.99	5.5420	8.2	(0,0,2)
17.75	4.9967	6.6	(1,-1,1)
17.84	4.9731	12.5	(1,0,1)
19.11	4.6438	38.9	(0,1,2)
20.88	4.2543	2.1	(0,2,0)
21.82	4.0723	11.3	(1,1,0)
22.38	3.9718	25.3	(0,2,1)
22.58	3.9384	9.9	(1,-1,2)
22.64	3.9268	11.3	(1,0,2)
23.07	3.8548	3.6	(1,-2,1)
23.27	3.8225	27.5	(1,1,1)
26.30	3.3890	2.0	(0,1,3)
26.41	3.3747	4.0	(0,2,2)
27.00	3.3020	38.2	(1,-2,2)
27.17	3.2816	1.5	(1,1,2)
29.01	3.0780	1.0	(1,0,3)
30.18	2.9614	1.5	(1,-3,0)
31.26	2.8610	2.8	(1,-3,1)
31.34	2.8543	5.3	(2,-1,1)
31.51	2.8390	13.9	(1,2,1)
31.98	2.7989	5.5	(2,-2,0)
32.09	2.7896	13.4	(0,2,3)

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Energy Properties

Formation Energy/atom

-1.39753

eV/atom

Energy/atom

-6.86652

eV/atom

Energy above Hull

0.1381

eV/atom

Uncorrected Energy

-6.0902

eV/atom

Volume/atom

19.90

Å³

c/a Ratio

1.8761

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6221

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.1221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.308%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7292

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.527

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

O-rich Multi-Component

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (2)

aaachkty aaaeddre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044207

Reference Citation

The crystal structure and related material properties of CrBiO5 were obtained from the Materials Project database (MP-ID: mp-1044207, 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_CrBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90814493
_cell_length_b   9.03393889
_cell_length_c   11.08404200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.63435507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBiO5
_chemical_formula_sum   'Cr4 Bi4 O20'
_cell_volume   557.19989594
_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
  Cr  Cr0  1  0.78429200  0.94531500  0.65014600  1.0
  Cr  Cr1  1  0.21570800  0.05468500  0.34985400  1.0
  Cr  Cr2  1  0.71570800  0.55468500  0.15014600  1.0
  Cr  Cr3  1  0.28429200  0.44531500  0.84985400  1.0
  Bi  Bi4  1  0.17358600  0.17303900  0.08934700  1.0
  Bi  Bi5  1  0.82641400  0.82696100  0.91065300  1.0
  Bi  Bi6  1  0.67358600  0.67303900  0.41065300  1.0
  Bi  Bi7  1  0.32641400  0.32696100  0.58934700  1.0
  O  O8  1  0.55013800  0.37823600  0.09657600  1.0
  O  O9  1  0.09140900  0.34004200  0.95677500  1.0
  O  O10  1  0.54116100  0.65275900  0.20151600  1.0
  O  O11  1  0.67618800  0.50776400  0.55121800  1.0
  O  O12  1  0.86510300  0.53757000  0.27319900  1.0
  O  O13  1  0.36510300  0.03757000  0.22680100  1.0
  O  O14  1  0.59140800  0.84004200  0.54322500  1.0
  O  O15  1  0.40859200  0.15995800  0.45677500  1.0
  O  O16  1  0.32381200  0.49223600  0.44878200  1.0
  O  O17  1  0.94986200  0.12176400  0.59657600  1.0
  O  O18  1  0.13489700  0.46243000  0.72680100  1.0
  O  O19  1  0.44986200  0.62176400  0.90342400  1.0
  O  O20  1  0.05013800  0.87823600  0.40342400  1.0
  O  O21  1  0.63489700  0.96243000  0.77319900  1.0
  O  O22  1  0.82381200  0.99223600  0.05121800  1.0
  O  O23  1  0.17618800  0.00776400  0.94878200  1.0
  O  O24  1  0.45883900  0.34724100  0.79848400  1.0
  O  O25  1  0.90859200  0.65995800  0.04322500  1.0
  O  O26  1  0.95883900  0.84724100  0.70151600  1.0
  O  O27  1  0.04116100  0.15275900  0.29848400  1.0

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