YCu3(WO3)4

High-Entropy Materials HEA

MP-ID: mp-1045900 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

YCu3(WO3)4

MP-ID

mp-1045900

Elements

Sites

Density

8.5244

g/cm³

Volume

235.10

Å³

Cell a

6.6594

Cell b

6.7226

Cell c

6.7648

α Angle

109.57

β Angle

109.24

γ Angle

108.91

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
22.86	3.8896	51.4	(1,1,-1)
22.87	3.8879	52.0	(1,-1,-1)
22.89	3.8856	51.7	(1,-1,1)
32.25	2.7756	100.0	(0,0,2)
32.39	2.7638	97.9	(0,2,0)
32.50	2.7547	98.4	(0,2,-2)
32.64	2.7433	95.5	(2,0,0)
32.73	2.7360	95.5	(2,0,-2)
32.91	2.7220	93.2	(2,-2,0)
36.48	2.4628	1.1	(1,2,-2)
36.66	2.4516	1.1	(2,-1,-2)
36.78	2.4434	1.2	(2,-2,1)
39.82	2.2639	6.5	(1,1,1)
39.99	2.2548	6.9	(1,1,-3)
40.25	2.2407	6.9	(1,-3,1)
40.64	2.2198	6.6	(3,-1,-1)
46.71	1.9448	45.3	(2,2,-2)
46.73	1.9440	46.0	(2,-2,-2)
46.76	1.9428	45.8	(2,-2,2)
52.20	1.7523	7.9	(1,-1,-3)
52.22	1.7516	4.8	(1,-1,3)
52.39	1.7464	7.7	(1,3,-1)
52.41	1.7460	4.8	(1,-3,-1)
52.53	1.7420	4.7	(1,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.86299

eV/atom

Energy/atom

-8.36373

eV/atom

Energy above Hull

0.2091

eV/atom

Uncorrected Energy

-7.0639

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.0158

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.025520

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

5.8177

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.989%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7239

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.618

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnfr aaadxdoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045900

Reference Citation

The crystal structure and related material properties of YCu3(WO3)4 were obtained from the Materials Project database (MP-ID: mp-1045900, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YCu3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65939400
_cell_length_b   6.72254506
_cell_length_c   6.76478142
_cell_angle_alpha   109.56791455
_cell_angle_beta   109.24261542
_cell_angle_gamma   108.90914005
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCu3(WO3)4
_chemical_formula_sum   'Y1 Cu3 W4 O12'
_cell_volume   235.10082701
_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
  Y  Y0  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  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.00000000  1.0
  W  W4  1  0.50000000  0.00000000  0.00000000  1.0
  W  W5  1  0.50000000  0.50000000  0.50000000  1.0
  W  W6  1  0.00000000  0.00000000  0.50000000  1.0
  W  W7  1  0.00000000  0.50000000  0.00000000  1.0
  O  O8  1  0.70547600  0.88128800  0.17518300  1.0
  O  O9  1  0.29452400  0.11871200  0.82481700  1.0
  O  O10  1  0.29201000  0.46301500  0.16658400  1.0
  O  O11  1  0.12140400  0.83092200  0.28727900  1.0
  O  O12  1  0.19194300  0.72465500  0.89501300  1.0
  O  O13  1  0.83574300  0.70551400  0.54502000  1.0
  O  O14  1  0.53380100  0.82791700  0.71031300  1.0
  O  O15  1  0.80805700  0.27534500  0.10498700  1.0
  O  O16  1  0.70799000  0.53698500  0.83341600  1.0
  O  O17  1  0.87859600  0.16907800  0.71272100  1.0
  O  O18  1  0.16425700  0.29448600  0.45498000  1.0
  O  O19  1  0.46619900  0.17208300  0.28968700  1.0

Get direct link