Basic Information
Formula
Sc3Co2Si3
MP-ID
mp-9901
Elements
3
Sites
16
Density
4.4824
g/cm³
Volume
249.68
ų
Cell a
5.3413
Å
Cell b
5.3413
Å
Cell c
12.8024
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
136.87
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.83 | 6.4012 | 31.9 | (0,0,2) |
| 17.86 | 4.9675 | 40.1 | (1,-1,0) |
| 22.66 | 3.9244 | 2.3 | (1,-1,2) |
| 24.38 | 3.6513 | 2.0 | (1,0,0) |
| 25.37 | 3.5113 | 1.6 | (1,0,1) |
| 27.88 | 3.2006 | 4.0 | (0,0,4) |
| 28.14 | 3.1716 | 7.5 | (1,0,2) |
| 32.27 | 2.7744 | 27.6 | (1,0,3) |
| 35.46 | 2.5314 | 2.0 | (2,-1,0) |
| 36.17 | 2.4838 | 4.9 | (2,-2,0) |
| 36.17 | 2.4833 | 78.7 | (2,-1,1) |
| 36.86 | 2.4383 | 16.7 | (2,-2,1) |
| 37.36 | 2.4068 | 88.7 | (1,0,4) |
| 38.23 | 2.3540 | 22.1 | (2,-1,2) |
| 38.89 | 2.3156 | 3.1 | (2,-2,2) |
| 39.60 | 2.2759 | 26.5 | (1,-1,5) |
| 41.48 | 2.1772 | 100.0 | (2,-1,3) |
| 42.09 | 2.1466 | 32.7 | (2,-2,3) |
| 42.36 | 2.1337 | 35.8 | (0,0,6) |
| 43.15 | 2.0964 | 2.6 | (1,0,5) |
| 45.70 | 1.9855 | 28.1 | (2,-1,4) |
| 46.25 | 1.9630 | 58.5 | (1,1,0) |
| 46.27 | 1.9622 | 7.7 | (2,-2,4) |
| 46.31 | 1.9605 | 13.4 | (1,-1,6) |
Energy Properties
Formation Energy/atom
-0.80266
eV/atom
Energy/atom
-6.99519
eV/atom
Energy above Hull
0.0067
eV/atom
Uncorrected Energy
-7.0218
eV/atom
Volume/atom
15.61
ų
c/a Ratio
2.3969
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0060
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.375
Element Family
N/A
Solute Fraction
0.625
Interstitial Fraction
0.375
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.445
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.375
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9901
Reference Citation
The crystal structure and related material properties of Sc3Co2Si3 were obtained from the Materials Project database (MP-ID: mp-9901, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sc3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34130515
_cell_length_b 5.34130515
_cell_length_c 12.80244200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.87448708
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Co2Si3
_chemical_formula_sum 'Sc6 Co4 Si6'
_cell_volume 249.68296420
_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
Sc Sc0 1 0.85702500 0.14297500 0.75000000 1.0
Sc Sc1 1 0.57986400 0.42013600 0.61310700 1.0
Sc Sc2 1 0.57986400 0.42013600 0.88689300 1.0
Sc Sc3 1 0.42013600 0.57986400 0.11310700 1.0
Sc Sc4 1 0.14297500 0.85702500 0.25000000 1.0
Sc Sc5 1 0.42013600 0.57986400 0.38689300 1.0
Co Co6 1 0.28473400 0.71526600 0.58316600 1.0
Co Co7 1 0.71526600 0.28473400 0.08316600 1.0
Co Co8 1 0.28473400 0.71526600 0.91683400 1.0
Co Co9 1 0.71526600 0.28473400 0.41683400 1.0
Si Si10 1 0.83605800 0.16394200 0.25000000 1.0
Si Si11 1 0.11364500 0.88635500 0.45923000 1.0
Si Si12 1 0.11364500 0.88635500 0.04077000 1.0
Si Si13 1 0.88635500 0.11364500 0.54077000 1.0
Si Si14 1 0.16394200 0.83605800 0.75000000 1.0
Si Si15 1 0.88635500 0.11364500 0.95923000 1.0
