CrCoSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095673 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CrCoSi

MP-ID

mp-1095673

Elements

Sites

Density

6.6330

g/cm³

Volume

139.21

Å³

Cell a

3.6007

Cell b

5.7556

Cell c

6.7172

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.32	4.3706	11.6	(0,1,1)
26.54	3.3586	2.7	(0,0,2)
28.12	3.1735	1.1	(1,0,1)
30.82	2.9008	2.6	(0,1,2)
32.21	2.7791	18.9	(1,1,1)
39.91	2.2589	100.0	(1,1,2)
40.11	2.2480	56.9	(1,2,0)
41.31	2.1853	18.1	(0,2,2)
42.40	2.1318	89.7	(1,2,1)
43.36	2.0867	37.9	(0,1,3)
47.84	1.9014	46.3	(1,0,3)
48.74	1.8682	13.6	(1,2,2)
49.40	1.8448	33.5	(0,3,1)
50.55	1.8054	27.1	(1,1,3)
50.71	1.8003	52.4	(2,0,0)
51.73	1.7672	14.1	(0,2,3)
54.65	1.6793	2.2	(0,0,4)
55.13	1.6659	15.7	(0,3,2)
55.18	1.6646	1.6	(2,1,1)
56.01	1.6418	7.5	(1,3,1)
57.14	1.6121	5.6	(0,1,4)
58.15	1.5864	3.6	(1,2,3)
63.90	1.4569	1.2	(0,3,3)
66.45	1.4070	2.4	(0,4,1)

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Energy Properties

Formation Energy/atom

-0.24880

eV/atom

Energy/atom

-12.60925

eV/atom

Energy above Hull

0.0798

eV/atom

Uncorrected Energy

-7.7564

eV/atom

Volume/atom

11.60

Å³

c/a Ratio

1.8655

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9831

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1087

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.541

Family

Cr-rich Multi-Component

Matrix Element

Cr · 0.333

Related Tasks

Related computation task IDs (5)

aaadndyd aaadsxeu aaaegary aaaetzjg aaafiwfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095673

Reference Citation

The crystal structure and related material properties of CrCoSi were obtained from the Materials Project database (MP-ID: mp-1095673, 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_CrCoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60066500
_cell_length_b   5.75563000
_cell_length_c   6.71716100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCoSi
_chemical_formula_sum   'Cr4 Co4 Si4'
_cell_volume   139.20708601
_cell_formula_units_Z   4
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  0.25000000  0.02608400  0.32161600  1.0
  Cr  Cr1  1  0.25000000  0.52608400  0.17838400  1.0
  Cr  Cr2  1  0.75000000  0.97391600  0.67838400  1.0
  Cr  Cr3  1  0.75000000  0.47391600  0.82161600  1.0
  Co  Co4  1  0.25000000  0.14553800  0.94225200  1.0
  Co  Co5  1  0.25000000  0.64553800  0.55774800  1.0
  Co  Co6  1  0.75000000  0.85446200  0.05774800  1.0
  Co  Co7  1  0.75000000  0.35446200  0.44225200  1.0
  Si  Si8  1  0.25000000  0.26062700  0.62482400  1.0
  Si  Si9  1  0.25000000  0.76062700  0.87517600  1.0
  Si  Si10  1  0.75000000  0.73937300  0.37517600  1.0
  Si  Si11  1  0.75000000  0.23937300  0.12482400  1.0

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