Basic Information
Formula
Sc3Co2Ge3
MP-ID
mp-31191
Elements
3
Sites
16
Density
5.8764
g/cm³
Volume
265.99
ų
Cell a
5.3483
Å
Cell b
5.3483
Å
Cell c
13.2911
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
135.60
°
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 |
|---|---|---|---|
| 13.32 | 6.6455 | 26.6 | (0,0,2) |
| 17.91 | 4.9518 | 26.2 | (1,-1,0) |
| 23.78 | 3.7420 | 12.7 | (1,0,0) |
| 24.72 | 3.6019 | 9.0 | (1,0,1) |
| 27.01 | 3.3018 | 31.6 | (1,-1,3) |
| 31.29 | 2.8587 | 1.1 | (1,0,3) |
| 35.10 | 2.5567 | 19.8 | (2,-1,0) |
| 35.76 | 2.5107 | 36.2 | (2,-1,1) |
| 36.15 | 2.4846 | 100.0 | (1,0,4) |
| 36.28 | 2.4759 | 23.4 | (2,-2,0) |
| 36.93 | 2.4340 | 6.6 | (2,-2,1) |
| 37.70 | 2.3862 | 4.7 | (2,-1,2) |
| 38.44 | 2.3421 | 17.0 | (1,-1,5) |
| 40.73 | 2.2152 | 23.7 | (0,0,6) |
| 40.75 | 2.2144 | 80.1 | (2,-1,3) |
| 41.68 | 2.1671 | 3.5 | (1,0,5) |
| 41.79 | 2.1613 | 24.3 | (2,-2,3) |
| 44.72 | 2.0263 | 56.9 | (2,-1,4) |
| 44.82 | 2.0221 | 5.9 | (1,-1,6) |
| 44.85 | 2.0208 | 61.0 | (1,1,0) |
| 45.70 | 1.9854 | 18.1 | (2,-2,4) |
| 47.00 | 1.9334 | 2.3 | (1,1,2) |
| 48.67 | 1.8710 | 3.7 | (2,0,0) |
| 49.46 | 1.8427 | 5.0 | (2,-1,5) |
Energy Properties
Formation Energy/atom
-0.73545
eV/atom
Energy/atom
-6.62712
eV/atom
Energy above Hull
0.0121
eV/atom
Uncorrected Energy
-6.6271
eV/atom
Volume/atom
16.62
ų
c/a Ratio
2.4851
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0802
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000300
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
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.442
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.375
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31191
Reference Citation
The crystal structure and related material properties of Sc3Co2Ge3 were obtained from the Materials Project database (MP-ID: mp-31191, 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_Sc3Co2Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34826585
_cell_length_b 5.34826585
_cell_length_c 13.29105600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.60050858
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Co2Ge3
_chemical_formula_sum 'Sc6 Co4 Ge6'
_cell_volume 265.99326752
_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 0.57996600 0.42003400 0.88945100 1.0
Sc Sc1 1 0.42003400 0.57996600 0.11054900 1.0
Sc Sc2 1 0.42003400 0.57996600 0.38945100 1.0
Sc Sc3 1 0.57996600 0.42003400 0.61054900 1.0
Sc Sc4 1 0.85343100 0.14656900 0.75000000 1.0
Sc Sc5 1 0.14656900 0.85343100 0.25000000 1.0
Co Co6 1 0.29097300 0.70902700 0.90203500 1.0
Co Co7 1 0.70902700 0.29097300 0.09796500 1.0
Co Co8 1 0.70902700 0.29097300 0.40203500 1.0
Co Co9 1 0.29097300 0.70902700 0.59796500 1.0
Ge Ge10 1 0.87679600 0.12320400 0.96015400 1.0
Ge Ge11 1 0.12320400 0.87679600 0.03984600 1.0
Ge Ge12 1 0.12320400 0.87679600 0.46015400 1.0
Ge Ge13 1 0.87679600 0.12320400 0.53984600 1.0
Ge Ge14 1 0.15354700 0.84645300 0.75000000 1.0
Ge Ge15 1 0.84645300 0.15354700 0.25000000 1.0
