Sc2Co
Traditional Materials TRAMP-ID: mp-30562 · Space group: I4/mcm (#140)
Basic Information
Formula
Sc2Co
MP-ID
mp-30562
Elements
2
Sites
6
Density
4.4510
g/cm³
Volume
111.06
ų
Cell a
5.2586
Å
Cell b
5.2586
Å
Cell c
5.2586
Å
α Angle
106.64
°
β Angle
106.64
°
γ Angle
115.30
°
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 |
|---|---|---|---|
| 19.99 | 4.4424 | 65.7 | (0,0,1) |
| 31.80 | 2.8137 | 3.8 | (1,1,-1) |
| 35.72 | 2.5138 | 14.3 | (0,1,1) |
| 35.72 | 2.5138 | 100.0 | (1,0,1) |
| 37.85 | 2.3771 | 19.1 | (1,1,0) |
| 37.85 | 2.3771 | 57.3 | (2,0,-1) |
| 40.62 | 2.2212 | 23.1 | (0,0,2) |
| 40.62 | 2.2212 | 23.1 | (2,-2,0) |
| 43.16 | 2.0959 | 56.7 | (0,2,0) |
| 43.16 | 2.0959 | 56.7 | (2,0,0) |
| 45.66 | 1.9867 | 51.7 | (1,-1,2) |
| 45.66 | 1.9867 | 17.2 | (2,-2,1) |
| 52.49 | 1.7434 | 1.8 | (1,1,1) |
| 52.49 | 1.7434 | 1.8 | (3,-1,-1) |
| 56.72 | 1.6229 | 2.7 | (1,-3,0) |
| 56.72 | 1.6229 | 1.1 | (3,-1,-2) |
| 58.79 | 1.5706 | 2.8 | (2,-2,2) |
| 59.23 | 1.5601 | 2.8 | (1,2,0) |
| 59.23 | 1.5601 | 14.2 | (2,1,0) |
| 59.23 | 1.5601 | 5.7 | (3,0,-1) |
| 63.22 | 1.4708 | 7.1 | (1,-2,-2) |
| 63.22 | 1.4708 | 17.7 | (2,-3,-1) |
| 63.22 | 1.4708 | 3.5 | (3,-2,1) |
| 66.46 | 1.4069 | 11.5 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.12760
eV/atom
Energy/atom
-12.13800
eV/atom
Energy above Hull
0.0666
eV/atom
Uncorrected Energy
-12.1380
eV/atom
Volume/atom
18.51
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.658
Family
Binary Alloy
Matrix Element
Sc · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30562
Reference Citation
The crystal structure and related material properties of Sc2Co were obtained from the Materials Project database (MP-ID: mp-30562, 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_Sc2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25854835
_cell_length_b 5.25854894
_cell_length_c 5.25854939
_cell_angle_alpha 106.63695875
_cell_angle_beta 106.63696248
_cell_angle_gamma 115.30183489
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Co
_chemical_formula_sum 'Sc4 Co2'
_cell_volume 111.05935707
_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 0.32158685 0.82158685 0.14317471 1.0
Sc Sc1 1 0.82158685 0.67841315 0.50000000 1.0
Sc Sc2 1 0.67841315 0.17841315 0.85682529 1.0
Sc Sc3 1 0.17841315 0.32158685 0.50000000 1.0
Co Co4 1 0.75000000 0.75000000 -0.00000000 1.0
Co Co5 1 0.25000000 0.25000000 -0.00000000 1.0
