AlCu3(WO3)4

高熵材料 HEA

MP-ID: mp-1045892 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

AlCu3(WO3)4

MP-ID

mp-1045892

Elements

Sites

Density

8.2135

g/cm³

Volume

231.48

Å³

Cell a

6.6141

Cell b

6.7019

Cell c

6.7039

α Angle

109.58

β Angle

108.64

γ Angle

109.21

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
16.03	5.5299	1.4	(0,0,1)
16.09	5.5096	1.5	(0,1,0)
16.18	5.4765	1.5	(0,1,-1)
16.21	5.4685	1.1	(1,0,0)
16.33	5.4268	1.3	(1,-1,0)
16.39	5.4086	1.2	(1,0,-1)
22.90	3.8833	79.9	(1,-1,1)
23.02	3.8633	79.2	(1,-1,-1)
23.06	3.8561	78.6	(1,1,-1)
32.38	2.7649	100.0	(0,0,2)
32.50	2.7548	99.2	(0,2,0)
32.70	2.7382	97.3	(0,2,-2)
32.75	2.7342	97.8	(2,0,0)
33.01	2.7134	95.5	(2,-2,0)
33.13	2.7043	93.8	(2,0,-2)
36.39	2.4688	1.0	(1,-1,2)
36.85	2.4394	1.0	(2,1,-1)
39.89	2.2601	9.7	(1,1,1)
40.37	2.2341	10.1	(1,1,-3)
40.38	2.2338	11.0	(1,-3,1)
40.94	2.2046	10.5	(3,-1,-1)
46.79	1.9416	47.5	(2,-2,2)
47.04	1.9317	46.8	(2,-2,-2)
47.14	1.9280	46.5	(2,2,-2)

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Energy Properties

Formation Energy/atom

-1.55067

eV/atom

Energy/atom

-7.91324

eV/atom

Energy above Hull

0.4360

eV/atom

Uncorrected Energy

-6.6134

eV/atom

Volume/atom

11.57

Å³

c/a Ratio

1.0136

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0528

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

3.6274

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.166%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6830

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnfc aaadwzsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045892

Reference Citation

The crystal structure and related material properties of AlCu3(WO3)4 were obtained from the Materials Project database (MP-ID: mp-1045892, 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(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61412800
_cell_length_b   6.70184521
_cell_length_c   6.70389546
_cell_angle_alpha   109.58139116
_cell_angle_beta   108.64272316
_cell_angle_gamma   109.20567294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3(WO3)4
_chemical_formula_sum   'Al1 Cu3 W4 O12'
_cell_volume   231.48003394
_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  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  W  W4  1  0.50000000  0.50000000  0.50000000  1.0
  W  W5  1  0.00000000  0.00000000  0.50000000  1.0
  W  W6  1  0.00000000  0.50000000  0.00000000  1.0
  W  W7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.82191500  0.51465900  0.69812800  1.0
  O  O9  1  0.17808500  0.48534100  0.30187200  1.0
  O  O10  1  0.81272500  0.11395100  0.29948100  1.0
  O  O11  1  0.29034200  0.79520500  0.10103500  1.0
  O  O12  1  0.49336600  0.31986400  0.19747000  1.0
  O  O13  1  0.10978800  0.28620500  0.80825000  1.0
  O  O14  1  0.69287500  0.82498200  0.51862600  1.0
  O  O15  1  0.50663400  0.68013600  0.80253000  1.0
  O  O16  1  0.18727500  0.88604900  0.70051900  1.0
  O  O17  1  0.70965800  0.20479500  0.89896500  1.0
  O  O18  1  0.89021200  0.71379500  0.19175000  1.0
  O  O19  1  0.30712500  0.17501800  0.48137400  1.0

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