CaWO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048077 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CaWO2

MP-ID

mp-1048077

Elements

Sites

Density

6.1181

g/cm³

Volume

277.84

Å³

Cell a

9.3663

Cell b

9.3663

Cell c

9.9548

α Angle

66.52

β Angle

66.52

γ Angle

20.36

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
9.72	9.1026	9.6	(0,0,1)
10.49	8.4297	100.0	(1,1,0)
11.05	8.0089	22.2	(1,1,1)
16.98	5.2205	1.3	(1,1,-1)
18.02	4.9239	24.9	(1,1,2)
19.30	4.6001	35.4	(2,2,1)
21.08	4.2148	8.9	(2,2,0)
26.90	3.3143	8.1	(1,1,3)
28.45	3.1372	16.2	(2,2,3)
29.22	3.0561	14.5	(3,3,1)
29.44	3.0342	30.4	(0,0,3)
29.91	2.9869	34.0	(1,0,-1)
30.86	2.8973	15.0	(2,1,1)
31.36	2.8527	1.9	(2,1,0)
31.85	2.8099	23.9	(3,3,0)
32.59	2.7476	31.3	(1,0,2)
33.47	2.6773	13.9	(2,1,2)
33.57	2.6696	15.9	(3,3,3)
34.36	2.6102	10.8	(2,2,-2)
34.84	2.5753	32.6	(2,1,-1)
35.26	2.5454	9.2	(1,1,-3)
36.48	2.4628	11.3	(3,2,1)
36.49	2.4621	2.7	(1,1,4)
36.50	2.4620	3.3	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.72899

eV/atom

Energy/atom

-7.94390

eV/atom

Energy above Hull

0.8386

eV/atom

Uncorrected Energy

-6.4909

eV/atom

Volume/atom

17.36

Å³

c/a Ratio

1.0628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1476

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.4206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.669%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0028

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.484

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaachqmi aaadwwth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048077

Reference Citation

The crystal structure and related material properties of CaWO2 were obtained from the Materials Project database (MP-ID: mp-1048077, 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…

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Raw CIF Data

# generated using pymatgen
data_CaWO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36626652
_cell_length_b   9.36626652
_cell_length_c   9.95475715
_cell_angle_alpha   66.51916051
_cell_angle_beta   66.51916051
_cell_angle_gamma   20.36074581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaWO2
_chemical_formula_sum   'Ca4 W4 O8'
_cell_volume   277.83743041
_cell_formula_units_Z   4
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  0.65817100  0.65817100  0.31047500  1.0
  Ca  Ca1  1  0.34182900  0.34182900  0.68952500  1.0
  Ca  Ca2  1  0.98928900  0.98928900  0.22847600  1.0
  Ca  Ca3  1  0.01071100  0.01071100  0.77152400  1.0
  W  W4  1  0.34528800  0.34528800  0.99632300  1.0
  W  W5  1  0.81050700  0.81050700  0.35450700  1.0
  W  W6  1  0.18949300  0.18949300  0.64549300  1.0
  W  W7  1  0.65471200  0.65471200  0.00367700  1.0
  O  O8  1  0.19610500  0.19610500  0.85599300  1.0
  O  O9  1  0.60589400  0.60589400  0.68529000  1.0
  O  O10  1  0.39410600  0.39410600  0.31471000  1.0
  O  O11  1  0.80389500  0.80389500  0.14400700  1.0
  O  O12  1  0.87536600  0.87536600  0.82810400  1.0
  O  O13  1  0.22077700  0.22077700  0.40630700  1.0
  O  O14  1  0.12463400  0.12463400  0.17189600  1.0
  O  O15  1  0.77922300  0.77922300  0.59369300  1.0

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