Cr5Si3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-7506 · Space group: I4/mcm (#140)
Basic Information
Formula
Cr5Si3
MP-ID
mp-7506
Elements
2
Sites
16
Density
6.2031
g/cm³
Volume
184.30
ų
Cell a
4.5481
Å
Cell b
6.7594
Å
Cell c
6.7595
Å
α Angle
83.50
°
β Angle
70.35
°
γ Angle
70.35
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.91 | 6.3658 | 5.9 | (0,0,1) |
| 13.91 | 6.3657 | 5.9 | (0,1,0) |
| 19.72 | 4.5014 | 2.5 | (0,1,1) |
| 19.72 | 4.5011 | 2.5 | (0,1,-1) |
| 28.03 | 3.1829 | 3.5 | (0,0,2) |
| 28.03 | 3.1828 | 3.5 | (0,2,0) |
| 29.63 | 3.0149 | 6.1 | (1,0,-1) |
| 29.63 | 3.0149 | 6.1 | (1,-1,0) |
| 29.63 | 3.0147 | 6.0 | (1,1,-1) |
| 29.63 | 3.0147 | 6.0 | (1,-1,1) |
| 29.64 | 3.0145 | 6.1 | (1,0,2) |
| 29.64 | 3.0144 | 6.1 | (1,2,0) |
| 29.64 | 3.0144 | 6.0 | (1,1,2) |
| 29.64 | 3.0144 | 6.0 | (1,2,1) |
| 31.42 | 2.8469 | 6.1 | (0,1,2) |
| 31.42 | 2.8469 | 6.1 | (0,2,1) |
| 31.42 | 2.8468 | 6.1 | (0,1,-2) |
| 31.42 | 2.8468 | 6.1 | (0,2,-1) |
| 39.63 | 2.2741 | 100.0 | (2,1,1) |
| 40.06 | 2.2507 | 32.3 | (0,2,2) |
| 40.06 | 2.2506 | 32.3 | (0,2,-2) |
| 41.24 | 2.1889 | 29.1 | (1,0,-2) |
| 41.24 | 2.1889 | 29.1 | (1,-2,0) |
| 41.25 | 2.1888 | 29.2 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-0.12200
eV/atom
Energy/atom
-12.83300
eV/atom
Energy above Hull
0.0547
eV/atom
Uncorrected Energy
-12.8330
eV/atom
Volume/atom
11.52
ų
c/a Ratio
1.4862
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0025
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
224.113
GPa
GVRH
131.374
GPa
Young's Modulus E
329.699
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.706
Vickers Hardness Est.
15.577
GPa
Ductility
Ductile
Anisotropy
0.119
Lame λ
136.530
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.853
Family
Binary Alloy
Matrix Element
Cr · 0.625
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1190
Homogeneous Poisson ν
0.2550
Debye Temperature
673.7
K
Sound Velocity
5,112.0
m/s
Homogeneity
0.2550
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-7506
Reference Citation
The crystal structure and related material properties of Cr5Si3 were obtained from the Materials Project database (MP-ID: mp-7506, 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_Cr5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54810045
_cell_length_b 6.75939638
_cell_length_c 6.75949757
_cell_angle_alpha 83.50290355
_cell_angle_beta 70.34868209
_cell_angle_gamma 70.34787946
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5Si3
_chemical_formula_sum 'Cr10 Si6'
_cell_volume 184.30094870
_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 0.24997892 0.50000395 0.50000549 1.0
Cr Cr1 1 0.75001711 0.49998868 0.50002854 1.0
Cr Cr2 1 0.07660295 0.15168811 0.69577585 1.0
Cr Cr3 1 0.77202470 0.30423260 0.15172659 1.0
Cr Cr4 1 0.22797817 0.69577256 0.84825708 1.0
Cr Cr5 1 0.92336724 0.84832792 0.30424753 1.0
Cr Cr6 1 0.27202203 0.15170990 0.30426313 1.0
Cr Cr7 1 0.72797488 0.84829900 0.69574773 1.0
Cr Cr8 1 0.42343207 0.30418537 0.84827557 1.0
Cr Cr9 1 0.57660286 0.69578571 0.15169432 1.0
Si Si10 1 0.24999722 0.99993471 0.00006147 1.0
Si Si11 1 0.74999470 0.00007065 0.99992674 1.0
Si Si12 1 0.16749373 0.49999864 0.16521391 1.0
Si Si13 1 0.33251850 0.83476407 0.49999625 1.0
Si Si14 1 0.66748478 0.16523648 0.49999526 1.0
Si Si15 1 0.83250816 0.50000163 0.83478155 1.0
