Ce4VMoC4

High-Entropy Materials HEA

MP-ID: mp-3296950 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

Ce4VMoC4

MP-ID

mp-3296950

Elements

Sites

Density

7.7967

g/cm³

Volume

321.76

Å³

Cell a

5.5801

Cell b

5.5806

Cell c

10.3327

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

Crystal System

Orthorhombic

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
18.07	4.9102	1.8	(0,1,1)
18.07	4.9099	3.2	(1,0,1)
22.53	3.9459	7.2	(1,1,0)
24.14	3.6863	14.7	(1,1,1)
30.50	2.9310	15.6	(0,1,3)
30.50	2.9309	16.0	(1,0,3)
32.08	2.7903	16.1	(0,2,0)
32.08	2.7900	16.1	(2,0,0)
34.57	2.5948	100.0	(1,1,3)
34.73	2.5832	4.9	(0,0,4)
35.99	2.4957	32.6	(1,2,0)
35.99	2.4955	32.8	(2,1,0)
37.06	2.4259	1.1	(1,2,1)
41.80	2.1613	1.2	(1,1,4)
44.85	2.0209	6.4	(1,2,3)
44.85	2.0208	6.2	(2,1,3)
46.00	1.9730	7.7	(2,2,0)
46.88	1.9379	1.2	(2,2,1)
47.99	1.8956	1.9	(0,2,4)
48.00	1.8955	2.0	(2,0,4)
49.81	1.8308	1.6	(0,3,1)
49.81	1.8306	1.6	(3,0,1)
50.87	1.7949	3.2	(1,2,4)
50.88	1.7948	3.3	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.37488

eV/atom

Energy/atom

-20.70618

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7062

eV/atom

Volume/atom

16.09

Å³

c/a Ratio

1.8517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5343

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

0.3004

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6508

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-81.408

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296950

Reference Citation

The crystal structure and related material properties of Ce4VMoC4 were obtained from the Materials Project database (MP-ID: mp-3296950, 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_Ce4VMoC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58006017
_cell_length_b   5.58061147
_cell_length_c   10.33274038
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4VMoC4
_chemical_formula_sum   'Ce8 V2 Mo2 C8'
_cell_volume   321.76306282
_cell_formula_units_Z   2
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
  Ce  Ce0  1  0.18173182  0.18250973  0.34477598  1.0
  Ce  Ce1  1  0.31807723  0.68122372  0.84516106  1.0
  Ce  Ce2  1  0.68173182  0.31749027  0.84477598  1.0
  Ce  Ce3  1  0.68173182  0.31749027  0.15522402  1.0
  Ce  Ce4  1  0.31807723  0.68122372  0.15483894  1.0
  Ce  Ce5  1  0.18173182  0.18250973  0.65522402  1.0
  Ce  Ce6  1  0.81807723  0.81877628  0.34516106  1.0
  Ce  Ce7  1  0.81807723  0.81877628  0.65483894  1.0
  V  V8  1  0.32476720  0.67541021  0.50000000  1.0
  V  V9  1  0.82476720  0.82458979  0.00000000  1.0
  Mo  Mo10  1  0.18038575  0.18027463  0.00000000  1.0
  Mo  Mo11  1  0.68038575  0.31972537  0.50000000  1.0
  C  C12  1  0.99786775  0.99684420  0.14329117  1.0
  C  C13  1  0.49786775  0.50315580  0.64329117  1.0
  C  C14  1  0.49368333  0.99449063  0.50000000  1.0
  C  C15  1  0.49786775  0.50315580  0.35670883  1.0
  C  C16  1  0.99786775  0.99684420  0.85670883  1.0
  C  C17  1  0.50580711  0.99411242  0.00000000  1.0
  C  C18  1  0.99368333  0.50550937  0.00000000  1.0
  C  C19  1  0.00580711  0.50588758  0.50000000  1.0

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