CaCu3(WO3)4

High-Entropy Materials HEA

MP-ID: mp-1043310 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CaCu3(WO3)4

MP-ID

mp-1043310

Elements

Sites

Density

8.2931

g/cm³

Volume

231.88

Å³

Cell a

6.7131

Cell b

6.7066

Cell c

6.6941

α Angle

109.50

β Angle

109.44

γ Angle

109.52

Space Group

C2/m

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
22.97	3.8720	73.0	(1,-1,1)
22.97	3.8716	73.2	(1,1,-1)
23.00	3.8671	73.0	(1,-1,-1)
32.68	2.7401	99.9	(2,-2,0)
32.69	2.7396	98.2	(2,0,0)
32.73	2.7361	99.7	(2,0,-2)
32.73	2.7359	100.0	(0,2,0)
32.73	2.7359	99.8	(0,2,-2)
32.78	2.7322	99.0	(0,0,2)
40.30	2.2377	9.6	(3,-1,-1)
40.34	2.2356	9.8	(1,-3,1)
40.39	2.2333	9.6	(1,1,1)
40.42	2.2314	9.9	(1,1,-3)
46.93	1.9360	47.0	(2,-2,2)
46.94	1.9358	47.7	(2,2,-2)
47.00	1.9335	47.4	(2,-2,-2)
52.82	1.7332	7.5	(3,-3,1)
52.84	1.7325	10.0	(3,-1,1)
52.85	1.7324	7.0	(3,1,-1)
52.87	1.7318	9.6	(3,-3,-1)
52.89	1.7311	9.8	(3,1,-3)
52.89	1.7310	9.9	(1,3,-1)
52.91	1.7306	9.3	(1,-3,3)
52.91	1.7305	7.5	(1,3,-3)

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Energy Properties

Formation Energy/atom

-1.82993

eV/atom

Energy/atom

-8.10550

eV/atom

Energy above Hull

0.1697

eV/atom

Uncorrected Energy

-6.8057

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

0.9972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021560

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

2.6665

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7503

smaller = more stable mixing

VEC

5.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjkb aaadwzch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043310

Reference Citation

The crystal structure and related material properties of CaCu3(WO3)4 were obtained from the Materials Project database (MP-ID: mp-1043310, 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_CaCu3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71307192
_cell_length_b   6.70664188
_cell_length_c   6.69410520
_cell_angle_alpha   109.50037366
_cell_angle_beta   109.43574092
_cell_angle_gamma   109.52088789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu3(WO3)4
_chemical_formula_sum   'Ca1 Cu3 W4 O12'
_cell_volume   231.88056488
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000100  0.50000000  0.00000100  1.0
  Cu  Cu2  1  0.00000100  0.50000100  0.50000100  1.0
  Cu  Cu3  1  0.50000000  0.99999900  0.49999900  1.0
  W  W4  1  0.00000000  0.00000000  0.50000000  1.0
  W  W5  1  0.00000000  0.50000000  0.00000000  1.0
  W  W6  1  0.50000000  0.50000000  0.50000000  1.0
  W  W7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.82467700  0.29897600  0.12143100  1.0
  O  O9  1  0.17532400  0.70102400  0.87856900  1.0
  O  O10  1  0.82192500  0.70403400  0.52406400  1.0
  O  O11  1  0.28366900  0.47464200  0.16728600  1.0
  O  O12  1  0.47611800  0.17710900  0.29915900  1.0
  O  O13  1  0.12278300  0.82408700  0.29928400  1.0
  O  O14  1  0.71801300  0.88593400  0.18959000  1.0
  O  O15  1  0.52388200  0.82289100  0.70084100  1.0
  O  O16  1  0.17807500  0.29596600  0.47593600  1.0
  O  O17  1  0.71633100  0.52535800  0.83271400  1.0
  O  O18  1  0.87721600  0.17591200  0.70071600  1.0
  O  O19  1  0.28198700  0.11406600  0.81041000  1.0

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