Cr2SiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078494 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cr2SiC

MP-ID

mp-1078494

Elements

Sites

Density

5.6136

g/cm³

Volume

85.24

Å³

Cell a

2.8744

Cell b

2.8744

Cell c

11.9139

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 17)

2θ	d (Å)	I	hkl
14.87	5.9570	16.4	(0,0,0,2)
30.00	2.9785	2.7	(0,0,0,4)
36.08	2.4893	20.4	(1,0,-1,0)
36.89	2.4367	7.2	(1,0,-1,1)
42.88	2.1092	100.0	(1,0,-1,3)
45.69	1.9857	15.1	(0,0,0,6)
47.61	1.9100	4.3	(1,0,-1,4)
59.56	1.5523	14.1	(1,0,-1,6)
64.88	1.4372	6.6	(1,1,-2,0)
64.88	1.4372	13.1	(2,-1,-1,0)
66.56	1.4050	2.7	(1,0,-1,7)
76.54	1.2446	1.3	(2,0,-2,0)
80.95	1.1877	8.8	(2,0,-2,3)
80.95	1.1877	4.4	(2,-2,0,3)
82.54	1.1688	11.5	(1,0,-1,9)
82.93	1.1642	4.7	(1,1,-2,6)
82.93	1.1642	9.4	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

-0.14230

eV/atom

Energy/atom

-8.63290

eV/atom

Energy above Hull

0.1068

eV/atom

Uncorrected Energy

-8.6329

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

4.1449

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5697

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

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

0.4024

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.651%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3642

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.647

Family

Interstitial Alloy

Matrix Element

Cr · 0.500

Related Tasks

Related computation task IDs (5)

aaadceub aaadoklu aaadwdpl aaaesuie aaafbias

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078494

Reference Citation

The crystal structure and related material properties of Cr2SiC were obtained from the Materials Project database (MP-ID: mp-1078494, 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_Cr2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87436739
_cell_length_b   2.87436739
_cell_length_c   11.91389100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998589
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2SiC
_chemical_formula_sum   'Cr4 Si2 C2'
_cell_volume   85.24499099
_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
  Cr  Cr0  1  0.33333300  0.66666700  0.41038000  1.0
  Cr  Cr1  1  0.66666700  0.33333300  0.58962000  1.0
  Cr  Cr2  1  0.66666700  0.33333300  0.91038000  1.0
  Cr  Cr3  1  0.33333300  0.66666700  0.08962000  1.0
  Si  Si4  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si5  1  0.66666700  0.33333300  0.25000000  1.0
  C  C6  1  0.00000000  0.00000000  0.50000000  1.0
  C  C7  1  0.00000000  0.00000000  0.00000000  1.0

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