Basic Information
Formula
Cr5Si3C
MP-ID
mp-1105327
Elements
3
Sites
18
Density
5.9023
g/cm³
Volume
200.45
ų
Cell a
6.9309
Å
Cell b
6.9309
Å
Cell c
4.8184
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 25.71 | 3.4654 | 9.3 | (2,-1,-1,0) |
| 29.77 | 3.0012 | 6.0 | (2,0,-2,0) |
| 31.81 | 2.8134 | 6.6 | (2,-1,-1,1) |
| 37.32 | 2.4092 | 9.6 | (0,0,0,2) |
| 39.73 | 2.2687 | 38.7 | (3,-1,-2,0) |
| 40.34 | 2.2358 | 23.4 | (1,0,-1,2) |
| 44.12 | 2.0525 | 100.0 | (3,-1,-2,1) |
| 45.33 | 2.0008 | 27.9 | (3,0,-3,0) |
| 45.87 | 1.9781 | 67.6 | (2,-1,-1,2) |
| 48.45 | 1.8787 | 3.1 | (2,0,-2,2) |
| 52.84 | 1.7327 | 2.1 | (4,-2,-2,0) |
| 55.17 | 1.6647 | 2.5 | (4,-1,-3,0) |
| 55.65 | 1.6516 | 1.5 | (3,-1,-2,2) |
| 56.43 | 1.6305 | 7.0 | (4,-2,-2,1) |
| 58.67 | 1.5735 | 2.2 | (4,-1,-3,1) |
| 60.11 | 1.5392 | 2.7 | (3,0,-3,2) |
| 61.83 | 1.5006 | 2.7 | (4,0,-4,0) |
| 66.47 | 1.4067 | 15.6 | (4,-2,-2,2) |
| 68.51 | 1.3696 | 1.3 | (4,-1,-3,2) |
| 71.22 | 1.3240 | 4.8 | (5,-2,-3,1) |
| 72.04 | 1.3109 | 20.5 | (3,-1,-2,3) |
| 72.11 | 1.3098 | 13.7 | (5,-1,-4,0) |
| 74.49 | 1.2737 | 11.7 | (4,0,-4,2) |
| 79.58 | 1.2046 | 6.9 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.26683
eV/atom
Energy/atom
-8.46374
eV/atom
Energy above Hull
0.0295
eV/atom
Uncorrected Energy
-8.4637
eV/atom
Volume/atom
11.14
ų
c/a Ratio
0.6952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1744
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.010850
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.444
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.753
Family
Interstitial Alloy
Matrix Element
Cr · 0.556
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105327
Reference Citation
The crystal structure and related material properties of Cr5Si3C were obtained from the Materials Project database (MP-ID: mp-1105327, 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_Cr5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93085800
_cell_length_b 6.93085792
_cell_length_c 4.81841800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000041
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5Si3C
_chemical_formula_sum 'Cr10 Si6 C2'
_cell_volume 200.45140253
_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 0.66666700 0.33333300 0.00000000 1.0
Cr Cr1 1 0.33333300 0.66666700 0.00000000 1.0
Cr Cr2 1 0.33333300 0.66666700 0.50000000 1.0
Cr Cr3 1 0.66666700 0.33333300 0.50000000 1.0
Cr Cr4 1 0.77028300 0.77028300 0.75000000 1.0
Cr Cr5 1 0.22971700 0.00000000 0.75000000 1.0
Cr Cr6 1 0.00000000 0.22971700 0.75000000 1.0
Cr Cr7 1 0.22971700 0.22971700 0.25000000 1.0
Cr Cr8 1 0.77028300 0.00000000 0.25000000 1.0
Cr Cr9 1 0.00000000 0.77028300 0.25000000 1.0
Si Si10 1 0.40568500 0.40568500 0.75000000 1.0
Si Si11 1 0.59431500 0.00000000 0.75000000 1.0
Si Si12 1 0.00000000 0.59431500 0.75000000 1.0
Si Si13 1 0.59431500 0.59431500 0.25000000 1.0
Si Si14 1 0.40568500 0.00000000 0.25000000 1.0
Si Si15 1 0.00000000 0.40568500 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
