BiMoO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044194 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

BiMoO5

MP-ID

mp-1044194

Elements

Sites

Density

4.4284

g/cm³

Volume

577.34

Å³

Cell a

5.7867

Cell b

9.1933

Cell c

11.3841

α Angle

89.96

β Angle

89.98

γ Angle

107.58

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
12.74	6.9471	1.3	(0,1,1)
12.75	6.9419	1.3	(0,1,-1)
15.57	5.6920	7.5	(0,0,2)
16.20	5.4728	100.0	(1,-1,0)
17.86	4.9653	5.6	(1,0,1)
17.87	4.9634	5.7	(1,0,-1)
17.98	4.9324	6.0	(1,-1,1)
17.98	4.9324	6.0	(1,-1,-1)
18.58	4.7753	14.7	(0,1,2)
18.59	4.7719	14.6	(0,1,-2)
21.47	4.1390	8.7	(1,1,0)
21.73	4.0906	16.5	(0,2,1)
21.74	4.0885	16.5	(0,2,-1)
22.44	3.9623	1.5	(1,0,2)
22.45	3.9604	1.5	(1,0,-2)
22.54	3.9451	4.6	(1,-1,2)
22.54	3.9451	4.6	(1,-1,-2)
22.86	3.8908	20.2	(1,1,1)
22.87	3.8890	20.1	(1,1,-1)
25.57	3.4833	2.7	(0,1,3)
25.59	3.4813	2.7	(0,1,-3)
25.65	3.4736	2.0	(0,2,2)
25.67	3.4710	2.0	(0,2,-2)
26.86	3.3189	21.8	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-1.55989

eV/atom

Energy/atom

-7.19924

eV/atom

Energy above Hull

0.1921

eV/atom

Uncorrected Energy

-6.2511

eV/atom

Volume/atom

20.62

Å³

c/a Ratio

1.9673

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5314

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006120

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

1.1351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.702%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6110

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.528

Family

O-rich Multi-Component

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (2)

aaachktg aaaedoct

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044194

Reference Citation

The crystal structure and related material properties of BiMoO5 were obtained from the Materials Project database (MP-ID: mp-1044194, 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_BiMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78666105
_cell_length_b   9.19330991
_cell_length_c   11.38406500
_cell_angle_alpha   89.96220821
_cell_angle_beta   89.98435734
_cell_angle_gamma   107.57729558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMoO5
_chemical_formula_sum   'Bi4 Mo4 O20'
_cell_volume   577.33980422
_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
  Bi  Bi0  1  0.16669400  0.16645800  0.08900000  1.0
  Bi  Bi1  1  0.83333700  0.83353700  0.91098900  1.0
  Bi  Bi2  1  0.66607200  0.66633300  0.41098900  1.0
  Bi  Bi3  1  0.33392700  0.33366300  0.58901200  1.0
  Mo  Mo4  1  0.78568700  0.94764900  0.64360200  1.0
  Mo  Mo5  1  0.21430200  0.05235100  0.35639400  1.0
  Mo  Mo6  1  0.71391200  0.55218100  0.14343300  1.0
  Mo  Mo7  1  0.28608700  0.44782200  0.85656800  1.0
  O  O8  1  0.53337900  0.36839400  0.08571600  1.0
  O  O9  1  0.07454500  0.33384400  0.96545200  1.0
  O  O10  1  0.52688700  0.65714100  0.20359100  1.0
  O  O11  1  0.67963800  0.51269700  0.55286300  1.0
  O  O12  1  0.87068100  0.52941600  0.27334500  1.0
  O  O13  1  0.37042200  0.02920700  0.22666400  1.0
  O  O14  1  0.57435500  0.83368200  0.53439300  1.0
  O  O15  1  0.42563900  0.16631700  0.46561100  1.0
  O  O16  1  0.32035600  0.48730100  0.44713900  1.0
  O  O17  1  0.96653500  0.13143300  0.58584500  1.0
  O  O18  1  0.12931500  0.47058600  0.72665700  1.0
  O  O19  1  0.46662000  0.63161100  0.91428700  1.0
  O  O20  1  0.03345500  0.86857100  0.41415700  1.0
  O  O21  1  0.62957600  0.97079100  0.77334200  1.0
  O  O22  1  0.82117000  0.98748800  0.05263700  1.0
  O  O23  1  0.17885100  0.01251200  0.94735000  1.0
  O  O24  1  0.47310700  0.34285900  0.79641600  1.0
  O  O25  1  0.92545000  0.66615400  0.03455000  1.0
  O  O26  1  0.97251200  0.84271400  0.70399600  1.0
  O  O27  1  0.02748900  0.15728800  0.29600100  1.0

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