Cr3Si

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-729 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

Cr3Si

MP-ID

mp-729

Elements

Sites

Density

6.7932

g/cm³

Volume

89.99

Å³

Cell a

4.4812

Cell b

4.4812

Cell c

4.4812

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
28.16	3.1687	10.9	(1,1,0)
40.25	2.2406	21.2	(2,0,0)
45.25	2.0041	100.0	(2,1,0)
49.85	1.8295	43.3	(2,1,1)
58.23	1.5844	1.1	(2,2,0)
65.91	1.4171	1.3	(3,1,0)
73.16	1.2936	9.8	(2,2,2)
76.67	1.2429	17.5	(3,2,0)
80.13	1.1977	19.5	(3,2,1)
86.96	1.1203	10.1	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.14233

eV/atom

Energy/atom

-13.64078

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6408

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

246.829

GPa

G_VRH

154.873

GPa

Young's Modulus E

384.253

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.594

Vickers Hardness Est.

19.148

GPa

Ductility

Ductile

Anisotropy

0.062

Lame λ

143.580

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.931

Family

Binary Alloy

Matrix Element

Cr · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0620

Homogeneous Poisson ν

0.2410

Debye Temperature

703.4

Sound Velocity

5,295.0

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (5)

aaadmldh aaadrzca aaaelfts aaaeurtk aaafdjgp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-729

Reference Citation

The crystal structure and related material properties of Cr3Si were obtained from the Materials Project database (MP-ID: mp-729, 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_Cr3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48123895
_cell_length_b   4.48123895
_cell_length_c   4.48123895
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Si
_chemical_formula_sum   'Cr6 Si2'
_cell_volume   89.99001130
_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  0.00000000  0.50000000  0.25000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.75000000  1.0
  Cr  Cr2  1  0.50000000  0.75000000  -0.00000000  1.0
  Cr  Cr3  1  0.50000000  0.25000000  -0.00000000  1.0
  Cr  Cr4  1  0.75000000  0.00000000  0.50000000  1.0
  Cr  Cr5  1  0.25000000  0.00000000  0.50000000  1.0
  Si  Si6  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si7  1  0.00000000  0.00000000  -0.00000000  1.0

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