AlCrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753658 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

AlCrO4

MP-ID

mp-753658

Elements

Sites

Density

4.0996

g/cm³

Volume

57.91

Å³

Cell a

4.4668

Cell b

4.4668

Cell c

2.9034

α Angle

90.00

β Angle

90.00

γ Angle

91.36

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
19.88	4.4655	42.1	(1,0,0)
27.92	3.1958	100.0	(1,-1,0)
28.60	3.1207	93.7	(1,1,0)
30.80	2.9034	7.1	(0,0,1)
36.93	2.4342	83.0	(1,0,1)
40.40	2.2328	8.0	(2,0,0)
42.05	2.1490	55.4	(1,-1,1)
42.53	2.1257	7.1	(1,1,1)
45.87	1.9783	23.4	(2,1,0)
51.64	1.7699	5.4	(2,0,1)
55.49	1.6561	60.0	(2,-1,1)
56.27	1.6349	57.3	(2,1,1)
57.69	1.5979	19.6	(2,-2,0)
59.22	1.5604	17.8	(2,2,0)
62.39	1.4885	1.3	(3,0,0)
64.15	1.4517	18.7	(0,0,2)
65.64	1.4223	8.3	(3,-1,0)
66.71	1.4022	7.9	(3,1,0)
66.83	1.3999	3.5	(2,-2,1)
67.89	1.3806	1.9	(1,0,2)
71.18	1.3246	45.4	(3,0,1)
71.36	1.3217	10.8	(1,-1,2)
71.70	1.3163	10.7	(1,1,2)
75.26	1.2626	6.1	(3,1,1)

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Energy Properties

Formation Energy/atom

-2.38554

eV/atom

Energy/atom

-7.91728

eV/atom

Energy above Hull

0.0804

eV/atom

Uncorrected Energy

-7.1261

eV/atom

Volume/atom

9.65

Å³

c/a Ratio

0.6500

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017270

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

3.6058

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8510

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.572

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadeekw aaadqeag aaadunsb aaaetcec aaafshdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753658

Reference Citation

The crystal structure and related material properties of AlCrO4 were obtained from the Materials Project database (MP-ID: mp-753658, 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_AlCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46675061
_cell_length_b   4.46675061
_cell_length_c   2.90342900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.36063161
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrO4
_chemical_formula_sum   'Al1 Cr1 O4'
_cell_volume   57.91247838
_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
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.30245600  0.69754400  0.00000000  1.0
  O  O3  1  0.80263200  0.80263200  0.50000000  1.0
  O  O4  1  0.69754400  0.30245600  0.00000000  1.0
  O  O5  1  0.19736800  0.19736800  0.50000000  1.0

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