AlCu3(MoO3)4

High-Entropy Materials HEA

MP-ID: mp-1045851 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

AlCu3(MoO3)4

MP-ID

mp-1045851

Elements

Sites

Density

5.8459

g/cm³

Volume

225.36

Å³

Cell a

6.6400

Cell b

6.6400

Cell c

6.6400

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
16.35	5.4215	2.9	(1,0,0)
23.20	3.8336	12.6	(1,1,-1)
28.52	3.1301	4.2	(1,1,0)
33.05	2.7108	100.0	(2,0,0)
37.08	2.4246	3.4	(2,1,-1)
44.20	2.0491	1.9	(2,1,0)
47.43	1.9168	24.8	(2,2,-2)
50.50	1.8072	1.2	(3,0,0)
53.44	1.7144	6.0	(3,1,-1)
59.02	1.5651	48.2	(2,2,0)
69.33	1.3554	12.5	(4,0,0)
71.79	1.3149	1.3	(2,2,1)
74.21	1.2779	1.5	(3,1,1)
78.98	1.2123	17.0	(4,2,-2)
83.67	1.1559	1.7	(3,3,-1)
88.31	1.1067	4.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.55620

eV/atom

Energy/atom

-7.49627

eV/atom

Energy above Hull

0.3288

eV/atom

Uncorrected Energy

-6.4437

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

3.5117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.166%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7185

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.170

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachndy aaaechfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045851

Reference Citation

The crystal structure and related material properties of AlCu3(MoO3)4 were obtained from the Materials Project database (MP-ID: mp-1045851, 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_AlCu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63994667
_cell_length_b   6.63994667
_cell_length_c   6.63994667
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3(MoO3)4
_chemical_formula_sum   'Al1 Cu3 Mo4 O12'
_cell_volume   225.35743139
_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
  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  Mo  Mo4  1  0.50000000  0.00000000  0.00000000  1.0
  Mo  Mo5  1  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo6  1  0.00000000  0.50000000  0.00000000  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.30342700  0.83059700  0.13402500  1.0
  O  O9  1  0.69657300  0.16940300  0.86597500  1.0
  O  O10  1  0.69657300  0.83059700  0.52717000  1.0
  O  O11  1  0.86597500  0.69657300  0.16940300  1.0
  O  O12  1  0.83059700  0.13402500  0.30342700  1.0
  O  O13  1  0.16940300  0.47283000  0.30342700  1.0
  O  O14  1  0.47283000  0.30342700  0.16940300  1.0
  O  O15  1  0.16940300  0.86597500  0.69657300  1.0
  O  O16  1  0.30342700  0.16940300  0.47283000  1.0
  O  O17  1  0.13402500  0.30342700  0.83059700  1.0
  O  O18  1  0.83059700  0.52717000  0.69657300  1.0
  O  O19  1  0.52717000  0.69657300  0.83059700  1.0

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