CeSi2Mo2C

High-Entropy Materials HEA

MP-ID: mp-1018666 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CeSi2Mo2C

MP-ID

mp-1018666

Elements

Sites

Density

6.9657

g/cm³

Volume

95.40

Å³

Cell a

4.2176

Cell b

4.2175

Cell c

5.3631

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

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
16.53	5.3631	5.2	(0,0,1)
21.06	4.2176	6.4	(1,0,0)
21.06	4.2175	6.4	(0,1,0)
26.89	3.3152	11.6	(1,0,1)
26.89	3.3152	11.6	(0,1,1)
33.42	2.6816	20.6	(0,0,2)
34.41	2.6064	100.0	(1,1,1)
39.84	2.2629	12.1	(1,0,2)
39.84	2.2629	12.1	(0,1,2)
42.89	2.1088	19.2	(2,0,0)
42.89	2.1088	19.2	(0,2,0)
45.49	1.9940	3.9	(1,1,2)
48.25	1.8862	1.5	(2,1,0)
48.25	1.8861	1.5	(1,2,0)
51.35	1.7793	4.1	(2,1,1)
51.35	1.7793	4.1	(1,2,1)
55.43	1.6576	9.3	(2,0,2)
55.43	1.6576	9.3	(0,2,2)
55.86	1.6459	2.8	(1,0,3)
55.86	1.6459	2.8	(0,1,3)
59.96	1.5427	7.1	(2,1,2)
59.96	1.5427	7.1	(1,2,2)
60.37	1.5333	15.1	(1,1,3)
62.26	1.4911	12.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.53566

eV/atom

Energy/atom

-18.94888

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9489

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

1.2716

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6927

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.5577

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4360

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.441

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmlof aaadrdje aaaeupku aaafdiva aaagjrnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018666

Reference Citation

The crystal structure and related material properties of CeSi2Mo2C were obtained from the Materials Project database (MP-ID: mp-1018666, 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_CeSi2Mo2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21757242
_cell_length_b   4.21753867
_cell_length_c   5.36309027
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSi2Mo2C
_chemical_formula_sum   'Ce1 Si2 Mo2 C1'
_cell_volume   95.39744182
_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
  Ce  Ce0  1  -0.00000000  0.00000000  0.50000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.72117256  1.0
  Si  Si2  1  0.50000000  0.50000000  0.27882744  1.0
  Mo  Mo3  1  0.50000000  0.00000000  0.00000000  1.0
  Mo  Mo4  1  -0.00000000  0.50000000  0.00000000  1.0
  C  C5  1  -0.00000000  0.00000000  0.00000000  1.0

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