Ca2CoW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631696 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ca2CoW

MP-ID

mp-631696

Elements

Sites

Density

6.8108

g/cm³

Volume

78.73

Å³

Cell a

4.8109

Cell b

4.8109

Cell c

4.8109

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
22.64	3.9281	42.8	(1,1,1)
26.20	3.4018	16.3	(1,1,0)
37.39	2.4054	100.0	(2,1,1)
44.15	2.0514	23.7	(2,2,1)
46.22	1.9640	5.0	(2,2,2)
53.90	1.7009	16.8	(2,2,0)
59.20	1.5609	10.3	(3,2,2)
60.89	1.5213	6.9	(3,2,1)
67.44	1.3888	33.5	(2,-1,-1)
72.14	1.3094	7.8	(3,3,3)
79.73	1.2027	10.3	(4,2,2)
84.19	1.1500	8.0	(4,3,2)
85.67	1.1339	3.6	(4,3,3)

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Energy Properties

Formation Energy/atom

1.02983

eV/atom

Energy/atom

-18.63982

eV/atom

Energy above Hull

1.0298

eV/atom

Uncorrected Energy

-5.0177

eV/atom

Volume/atom

19.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0776

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.500

Element Family

Alkali-AlkEarth

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

2.0343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5852

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.173

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

Ca-rich Multi-Component

Matrix Element

Ca · 0.500

Related Tasks

Related computation task IDs (5)

aaadnzrk aaadwkme aaadxkwa aaaeslfy aaafxelc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631696

Reference Citation

The crystal structure and related material properties of Ca2CoW were obtained from the Materials Project database (MP-ID: mp-631696, 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_Ca2CoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81087877
_cell_length_b   4.81087877
_cell_length_c   4.81087877
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoW
_chemical_formula_sum   'Ca2 Co1 W1'
_cell_volume   78.73326128
_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  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  W  W3  1  0.25000000  0.25000000  0.25000000  1.0

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