CrSiRu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865791 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrSiRu2

MP-ID

mp-865791

Elements

Sites

Density

9.1877

g/cm³

Volume

51.01

Å³

Cell a

4.1628

Cell b

4.1628

Cell c

4.1628

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 7)

2θ	d (Å)	I	hkl
26.22	3.3989	2.1	(1,1,1)
30.37	2.9435	25.0	(1,1,0)
43.48	2.0814	100.0	(2,1,1)
53.95	1.6994	6.8	(2,2,2)
63.18	1.4718	15.8	(2,2,0)
71.70	1.3164	8.7	(3,2,1)
79.81	1.2017	31.6	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.49520

eV/atom

Energy/atom

-19.16925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1692

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0074

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.039350

μB/Å³

Elastic Properties

K_VRH

253.029

GPa

G_VRH

138.001

GPa

Young's Modulus E

350.316

GPa

Poisson Ratio ν

0.269

Pugh Ratio K/G

1.834

Vickers Hardness Est.

14.572

GPa

Ductility

Brittle

Anisotropy

0.013

Lame λ

161.028

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.8557

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2265

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.934

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0130

Homogeneous Poisson ν

0.2690

Debye Temperature

549.4

Sound Velocity

4,312.5

m/s

Homogeneity

0.2690

Related Tasks

Related computation task IDs (6)

aaachyif aaaclnto aaadwizu aaaetryh aaafbrjo aaafzydj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865791

Reference Citation

The crystal structure and related material properties of CrSiRu2 were obtained from the Materials Project database (MP-ID: mp-865791, 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_CrSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16276924
_cell_length_b   4.16276924
_cell_length_c   4.16276924
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSiRu2
_chemical_formula_sum   'Cr1 Si1 Ru2'
_cell_volume   51.00726217
_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
  Cr  Cr0  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  0.00000000  -0.00000000  0.00000000  1.0
  Ru  Ru2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.75000000  0.75000000  0.75000000  1.0

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