Basic Information
Formula
Sc(CoGe)6
MP-ID
mp-1104953
Elements
3
Sites
13
Density
8.0726
g/cm³
Volume
171.64
ų
Cell a
5.0437
Å
Cell b
5.0437
Å
Cell c
7.7906
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 11.36 | 7.7906 | 2.1 | (0,0,0,1) |
| 20.33 | 4.3680 | 10.6 | (1,0,-1,0) |
| 22.83 | 3.8953 | 3.8 | (0,0,0,2) |
| 23.35 | 3.8100 | 2.9 | (1,0,-1,1) |
| 30.75 | 2.9072 | 2.4 | (1,0,-1,2) |
| 34.54 | 2.5969 | 5.3 | (0,0,0,3) |
| 35.60 | 2.5219 | 18.5 | (1,-2,1,0) |
| 35.60 | 2.5219 | 37.0 | (2,-1,-1,0) |
| 40.41 | 2.2322 | 21.3 | (1,0,-1,3) |
| 41.34 | 2.1840 | 45.2 | (2,0,-2,0) |
| 42.71 | 2.1170 | 78.1 | (2,-1,-1,2) |
| 46.63 | 1.9477 | 23.4 | (0,0,0,4) |
| 47.74 | 1.9050 | 100.0 | (2,0,-2,2) |
| 50.44 | 1.8092 | 7.3 | (2,-1,-1,3) |
| 50.44 | 1.8092 | 3.6 | (1,1,-2,3) |
| 51.37 | 1.7788 | 29.2 | (1,0,-1,4) |
| 54.93 | 1.6715 | 2.7 | (2,-2,0,3) |
| 54.93 | 1.6715 | 5.4 | (2,0,-2,3) |
| 55.67 | 1.6510 | 1.3 | (3,-1,-2,0) |
| 60.02 | 1.5415 | 1.9 | (2,-1,-1,4) |
| 63.94 | 1.4560 | 3.3 | (3,-3,0,0) |
| 63.94 | 1.4560 | 6.6 | (3,0,-3,0) |
| 64.06 | 1.4536 | 3.2 | (2,0,-2,4) |
| 67.19 | 1.3932 | 5.9 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.34704
eV/atom
Energy/atom
-6.26020
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.2602
eV/atom
Volume/atom
13.20
ų
c/a Ratio
1.5446
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0321
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.703
Family
Co-based Alloy
Matrix Element
Co · 0.462
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1104953
Reference Citation
The crystal structure and related material properties of Sc(CoGe)6 were obtained from the Materials Project database (MP-ID: mp-1104953, 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_Sc(CoGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04373900
_cell_length_b 5.04373916
_cell_length_c 7.79063700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000551
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(CoGe)6
_chemical_formula_sum 'Sc1 Co6 Ge6'
_cell_volume 171.63616425
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.75037400 1.0
Co Co2 1 0.50000000 0.00000000 0.75037400 1.0
Co Co3 1 0.00000000 0.50000000 0.75037400 1.0
Co Co4 1 0.50000000 0.50000000 0.24962600 1.0
Co Co5 1 0.50000000 0.00000000 0.24962600 1.0
Co Co6 1 0.00000000 0.50000000 0.24962600 1.0
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1.0
Ge Ge8 1 0.33333300 0.66666700 0.50000000 1.0
Ge Ge9 1 0.66666700 0.33333300 0.00000000 1.0
Ge Ge10 1 0.33333300 0.66666700 0.00000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.66015600 1.0
Ge Ge12 1 0.00000000 0.00000000 0.33984400 1.0
