AlRe(WO4)2

High-Entropy Materials HEA

MP-ID: mp-1042310 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

AlRe(WO4)2

MP-ID

mp-1042310

Elements

Sites

Density

8.7013

g/cm³

Volume

270.56

Å³

Cell a

5.6028

Cell b

5.2010

Cell c

10.6202

α Angle

60.96

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
15.82	5.6028	4.1	(1,0,0)
18.50	4.7971	21.4	(1,0,1)
19.12	4.6423	14.1	(0,0,2)
19.52	4.5470	12.2	(0,1,0)
19.60	4.5282	18.1	(0,1,2)
23.34	3.8118	16.0	(1,1,1)
24.91	3.5747	96.2	(1,0,2)
25.22	3.5306	10.2	(1,1,0)
25.29	3.5218	7.3	(1,1,2)
30.29	2.9511	100.0	(1,1,-1)
30.39	2.9408	98.2	(1,1,3)
31.95	2.8014	6.0	(2,0,0)
33.07	2.7091	3.8	(1,0,3)
33.41	2.6820	8.6	(2,0,1)
33.63	2.6653	6.3	(0,1,-2)
33.77	2.6540	4.5	(0,1,4)
34.49	2.6005	44.2	(0,2,2)
36.43	2.4664	65.3	(2,1,1)
37.36	2.4069	2.3	(1,1,-2)
37.50	2.3985	3.1	(2,0,2)
37.50	2.3985	3.1	(1,1,4)
38.15	2.3588	1.4	(1,2,2)
38.80	2.3212	25.0	(0,0,4)
39.37	2.2886	5.5	(1,2,1)

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Energy Properties

Formation Energy/atom

-2.06540

eV/atom

Energy/atom

-8.87321

eV/atom

Energy above Hull

0.2597

eV/atom

Uncorrected Energy

-7.6755

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

1.8955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6262

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009710

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

37.4574

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.350%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6773

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachhyg aaacyhfj aaadrxyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042310

Reference Citation

The crystal structure and related material properties of AlRe(WO4)2 were obtained from the Materials Project database (MP-ID: mp-1042310, 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_AlRe(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60283500
_cell_length_b   5.20097600
_cell_length_c   10.62016976
_cell_angle_alpha   60.95615484
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlRe(WO4)2
_chemical_formula_sum   'Al2 Re2 W4 O16'
_cell_volume   270.55714957
_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  0.33888700  0.00000000  0.25000000  1.0
  Al  Al1  1  0.66111300  0.00000000  0.75000000  1.0
  Re  Re2  1  0.63593100  0.50000000  0.25000000  1.0
  Re  Re3  1  0.36406900  0.50000000  0.75000000  1.0
  W  W4  1  0.84317800  0.75943100  0.49758100  1.0
  W  W5  1  0.84317800  0.24056900  0.00241900  1.0
  W  W6  1  0.15682200  0.24056900  0.50241900  1.0
  W  W7  1  0.15682200  0.75943100  0.99758100  1.0
  O  O8  1  0.60455300  0.94209400  0.14206800  1.0
  O  O9  1  0.60455300  0.05790600  0.35793200  1.0
  O  O10  1  0.39544700  0.05790600  0.85793200  1.0
  O  O11  1  0.39544700  0.94209400  0.64206800  1.0
  O  O12  1  0.13167300  0.48025700  0.61620100  1.0
  O  O13  1  0.13167300  0.51974300  0.88379900  1.0
  O  O14  1  0.86832700  0.51974300  0.38379900  1.0
  O  O15  1  0.86832700  0.48025700  0.11620100  1.0
  O  O16  1  0.37654300  0.43079400  0.14242000  1.0
  O  O17  1  0.37654300  0.56920600  0.35758000  1.0
  O  O18  1  0.62345700  0.56920600  0.85758000  1.0
  O  O19  1  0.62345700  0.43079400  0.64242000  1.0
  O  O20  1  0.11999400  0.97190500  0.12201500  1.0
  O  O21  1  0.88000600  0.02809500  0.87798500  1.0
  O  O22  1  0.11999400  0.02809500  0.37798500  1.0
  O  O23  1  0.88000600  0.97190500  0.62201500  1.0

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