AlCo(WO4)2

High-Entropy Materials HEA

MP-ID: mp-1041685 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

AlCo(WO4)2

MP-ID

mp-1041685

Elements

Sites

Density

7.3758

g/cm³

Volume

261.87

Å³

Cell a

5.6981

Cell b

5.0288

Cell c

10.3544

α Angle

61.96

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
15.55	5.6981	23.2	(1,0,0)
18.35	4.8352	1.4	(1,0,1)
19.43	4.5695	75.9	(0,0,2)
20.31	4.3729	1.4	(0,1,2)
23.60	3.7701	80.6	(1,1,1)
24.98	3.5648	64.3	(1,0,2)
30.54	2.9271	100.0	(1,1,-1)
30.95	2.8894	97.9	(1,1,3)
31.40	2.8490	14.4	(2,0,0)
34.14	2.6260	1.0	(0,1,-2)
35.71	2.5140	33.5	(0,2,2)
36.24	2.4788	44.8	(2,1,1)
37.19	2.4176	12.1	(2,0,2)
39.17	2.3001	3.8	(1,2,2)
39.44	2.2847	18.3	(0,0,4)
40.28	2.2391	1.3	(1,2,1)
40.65	2.2192	22.2	(0,2,0)
41.28	2.1868	3.7	(2,1,-1)
41.29	2.1864	4.2	(0,2,4)
41.60	2.1709	30.4	(2,1,3)
42.64	2.1206	3.8	(1,0,4)
43.78	2.0679	11.7	(1,2,0)
44.38	2.0413	11.9	(1,2,4)
46.19	1.9655	11.2	(1,1,-3)

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Energy Properties

Formation Energy/atom

-2.16909

eV/atom

Energy/atom

-8.53400

eV/atom

Energy above Hull

0.1368

eV/atom

Uncorrected Energy

-7.1998

eV/atom

Volume/atom

10.91

Å³

c/a Ratio

1.8172

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015280

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

7.3770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6800

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.972

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgzo aaaecvln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041685

Reference Citation

The crystal structure and related material properties of AlCo(WO4)2 were obtained from the Materials Project database (MP-ID: mp-1041685, 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_AlCo(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69805000
_cell_length_b   5.02879900
_cell_length_c   10.35443284
_cell_angle_alpha   61.95880377
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo(WO4)2
_chemical_formula_sum   'Al2 Co2 W4 O16'
_cell_volume   261.86990994
_cell_formula_units_Z   2
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  0.65540400  0.00000000  0.75000000  1.0
  Al  Al1  1  0.34459600  0.00000000  0.25000000  1.0
  Co  Co2  1  0.35547500  0.50000000  0.75000000  1.0
  Co  Co3  1  0.64452500  0.50000000  0.25000000  1.0
  W  W4  1  0.17171600  0.24226000  0.50225600  1.0
  W  W5  1  0.17171600  0.75774000  0.99774400  1.0
  W  W6  1  0.82828400  0.75774000  0.49774400  1.0
  W  W7  1  0.82828400  0.24226000  0.00225600  1.0
  O  O8  1  0.39849800  0.74757000  0.87072700  1.0
  O  O9  1  0.39849800  0.25243000  0.62927300  1.0
  O  O10  1  0.60150200  0.25243000  0.12927300  1.0
  O  O11  1  0.60150200  0.74757000  0.37072700  1.0
  O  O12  1  0.88877800  0.18245700  0.38668300  1.0
  O  O13  1  0.88877800  0.81754300  0.11331700  1.0
  O  O14  1  0.11122200  0.81754300  0.61331700  1.0
  O  O15  1  0.11122200  0.18245700  0.88668300  1.0
  O  O16  1  0.64113600  0.20577000  0.86252600  1.0
  O  O17  1  0.64113600  0.79423000  0.63747400  1.0
  O  O18  1  0.35886400  0.79423000  0.13747400  1.0
  O  O19  1  0.35886400  0.20577000  0.36252600  1.0
  O  O20  1  0.88179700  0.69197100  0.88777400  1.0
  O  O21  1  0.11820300  0.30802900  0.11222600  1.0
  O  O22  1  0.88179700  0.30802900  0.61222600  1.0
  O  O23  1  0.11820300  0.69197100  0.38777400  1.0

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