Ca(MoC)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201645 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Ca(MoC)4

MP-ID

mp-3201645

Elements

Sites

Density

6.7609

g/cm³

Volume

115.90

Å³

Cell a

6.1273

Cell b

6.1273

Cell c

6.1273

α Angle

94.24

β Angle

94.24

γ Angle

148.43

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
15.03	5.8963	19.9	(0,0,1)
21.31	4.1693	26.2	(1,-1,1)
30.32	2.9481	1.6	(0,0,2)
34.00	2.6369	38.7	(1,-1,-2)
34.00	2.6369	45.9	(2,-2,1)
36.14	2.4854	43.9	(1,-2,0)
36.14	2.4854	100.0	(1,0,1)
36.14	2.4854	48.0	(2,-1,-1)
43.41	2.0846	4.9	(2,-2,-2)
43.41	2.0846	4.9	(2,-2,2)
46.19	1.9654	7.5	(0,0,3)
46.19	1.9654	7.5	(3,-3,0)
47.87	1.9002	2.9	(2,-3,0)
47.87	1.9002	2.9	(1,0,2)
48.84	1.8646	30.0	(1,-1,3)
52.96	1.7291	5.1	(2,-3,-1)
52.96	1.7291	6.7	(2,-3,2)
52.96	1.7291	7.1	(3,-2,-2)
52.96	1.7291	1.6	(3,-2,1)
55.10	1.6669	16.2	(1,1,-1)
59.75	1.5478	1.4	(0,2,0)
59.75	1.5477	1.4	(2,0,-2)
62.25	1.4915	16.8	(2,-3,-2)
62.25	1.4915	17.6	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.19290

eV/atom

Energy/atom

-16.98347

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9835

eV/atom

Volume/atom

12.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.3892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.316%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4638

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Mo-rich Multi-Component

Matrix Element

Mo · 0.444

Related Tasks

Related computation task IDs (1)

aaahaeef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201645

Reference Citation

The crystal structure and related material properties of Ca(MoC)4 were obtained from the Materials Project database (MP-ID: mp-3201645, 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_Ca(MoC)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12732982
_cell_length_b   6.12733098
_cell_length_c   6.12733122
_cell_angle_alpha   94.24396447
_cell_angle_beta   94.24397656
_cell_angle_gamma   148.42909240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MoC)4
_chemical_formula_sum   'Ca1 Mo4 C4'
_cell_volume   115.89897028
_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
  Mo  Mo1  1  0.62921366  0.81827675  0.44749140  1.0
  Mo  Mo2  1  0.37078634  0.18172325  0.55250860  1.0
  Mo  Mo3  1  0.81827675  0.37078634  0.18906209  1.0
  Mo  Mo4  1  0.18172325  0.62921366  0.81093791  1.0
  C  C5  1  0.25939154  0.39920850  0.65860004  1.0
  C  C6  1  0.74060846  0.60079150  0.34139996  1.0
  C  C7  1  0.39920850  0.74060846  0.13981596  1.0
  C  C8  1  0.60079150  0.25939154  0.86018404  1.0

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