YRe(WO4)2

High-Entropy Materials HEA

MP-ID: mp-1043439 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

YRe(WO4)2

MP-ID

mp-1043439

Elements

Sites

Density

8.3649

g/cm³

Volume

306.02

Å³

Cell a

5.8174

Cell b

5.4294

Cell c

10.9662

α Angle

62.07

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
15.23	5.8174	3.2	(1,0,0)
17.78	4.9875	7.9	(1,0,1)
18.31	4.8444	4.2	(0,0,2)
18.50	4.7970	7.1	(0,1,0)
18.98	4.6750	3.7	(0,1,2)
22.40	3.9683	2.5	(1,1,1)
23.90	3.7226	80.5	(1,0,2)
24.05	3.7010	1.3	(1,1,0)
24.43	3.6441	2.5	(1,1,2)
28.77	3.1036	100.0	(1,1,-1)
29.41	3.0371	93.6	(1,1,3)
30.74	2.9087	7.8	(2,0,0)
31.69	2.8236	2.0	(1,0,3)
32.13	2.7859	2.2	(2,0,1)
32.69	2.7392	1.0	(0,1,4)
33.01	2.7135	42.3	(0,2,2)
35.00	2.5637	59.9	(2,1,1)
37.12	2.4222	24.7	(0,0,4)
37.50	2.3985	3.6	(0,2,0)
38.00	2.3681	1.0	(1,2,3)
40.02	2.2527	5.8	(2,1,3)
40.69	2.2174	17.8	(1,2,0)
41.64	2.1690	16.3	(1,2,4)
45.73	1.9842	6.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.31654

eV/atom

Energy/atom

-9.35463

eV/atom

Energy above Hull

0.1507

eV/atom

Uncorrected Energy

-8.1570

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.8851

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039210

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

5.7457

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7479

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjpz aaadzftm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043439

Reference Citation

The crystal structure and related material properties of YRe(WO4)2 were obtained from the Materials Project database (MP-ID: mp-1043439, 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_YRe(WO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81742500
_cell_length_b   5.42944100
_cell_length_c   10.96619135
_cell_angle_alpha   62.06868514
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRe(WO4)2
_chemical_formula_sum   'Y2 Re2 W4 O16'
_cell_volume   306.02230238
_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
  Y  Y0  1  0.66360700  0.00000000  0.75000000  1.0
  Y  Y1  1  0.33639300  0.00000000  0.25000000  1.0
  Re  Re2  1  0.34137900  0.50000000  0.75000000  1.0
  Re  Re3  1  0.65862100  0.50000000  0.25000000  1.0
  W  W4  1  0.15230400  0.25497100  0.49923700  1.0
  W  W5  1  0.15230400  0.74502900  0.00076300  1.0
  W  W6  1  0.84769600  0.74502900  0.50076300  1.0
  W  W7  1  0.84769600  0.25497100  0.99923700  1.0
  O  O8  1  0.35423000  0.70215900  0.85794900  1.0
  O  O9  1  0.35423000  0.29784100  0.64205100  1.0
  O  O10  1  0.64577000  0.29784100  0.14205100  1.0
  O  O11  1  0.64577000  0.70215900  0.35794900  1.0
  O  O12  1  0.88850300  0.20822600  0.38108600  1.0
  O  O13  1  0.88850300  0.79177400  0.11891400  1.0
  O  O14  1  0.11149700  0.79177400  0.61891400  1.0
  O  O15  1  0.11149700  0.20822600  0.88108600  1.0
  O  O16  1  0.59150900  0.24379100  0.86976000  1.0
  O  O17  1  0.59150900  0.75620900  0.63024000  1.0
  O  O18  1  0.40849100  0.75620900  0.13024000  1.0
  O  O19  1  0.40849100  0.24379100  0.36976000  1.0
  O  O20  1  0.88512900  0.68587800  0.89730600  1.0
  O  O21  1  0.11487100  0.31412200  0.10269400  1.0
  O  O22  1  0.88512900  0.31412200  0.60269400  1.0
  O  O23  1  0.11487100  0.68587800  0.39730600  1.0

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