ScC
传统材料 TRAMP-ID: mp-999205 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ScC
MP-ID
mp-999205
Elements
2
Sites
4
Density
3.0447
g/cm³
Volume
62.14
ų
Cell a
3.9589
Å
Cell b
3.9589
Å
Cell c
4.5780
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 25.99 | 3.4285 | 86.6 | (1,0,-1,0) |
| 32.63 | 2.7442 | 100.0 | (1,0,-1,1) |
| 39.36 | 2.2890 | 33.6 | (0,0,0,2) |
| 45.84 | 1.9794 | 40.8 | (2,-1,-1,0) |
| 45.84 | 1.9794 | 20.4 | (1,1,-2,0) |
| 47.78 | 1.9037 | 8.9 | (1,-1,0,2) |
| 47.78 | 1.9037 | 17.8 | (1,0,-1,2) |
| 53.45 | 1.7143 | 9.1 | (2,0,-2,0) |
| 57.40 | 1.6054 | 19.2 | (2,0,-2,1) |
| 61.98 | 1.4973 | 29.2 | (2,-1,-1,2) |
| 61.98 | 1.4973 | 14.6 | (1,1,-2,2) |
| 67.14 | 1.3941 | 3.9 | (1,-1,0,3) |
| 67.14 | 1.3941 | 7.7 | (1,0,-1,3) |
| 68.37 | 1.3721 | 7.9 | (2,0,-2,2) |
| 73.01 | 1.2959 | 2.1 | (3,-2,-1,0) |
| 73.01 | 1.2959 | 4.2 | (3,-1,-2,0) |
| 76.38 | 1.2469 | 10.3 | (3,-1,-2,1) |
| 76.38 | 1.2469 | 5.2 | (2,1,-3,1) |
| 84.69 | 1.1445 | 2.8 | (0,0,0,4) |
| 84.84 | 1.1428 | 2.8 | (3,-3,0,0) |
| 84.84 | 1.1428 | 5.5 | (3,0,-3,0) |
| 85.12 | 1.1398 | 1.9 | (2,-2,0,3) |
| 85.12 | 1.1398 | 3.8 | (2,0,-2,3) |
| 86.26 | 1.1277 | 8.0 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.00406
eV/atom
Energy/atom
-10.67692
eV/atom
Energy above Hull
0.5788
eV/atom
Uncorrected Energy
-7.6479
eV/atom
Volume/atom
15.53
ų
c/a Ratio
1.1564
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0055
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Sc · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999205
Reference Citation
The crystal structure and related material properties of ScC were obtained from the Materials Project database (MP-ID: mp-999205, 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_ScC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95888836
_cell_length_b 3.95888836
_cell_length_c 4.57800200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000610
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScC
_chemical_formula_sum 'Sc2 C2'
_cell_volume 62.13740239
_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 0.66666700 0.33333300 0.25000000 1.0
Sc Sc1 1 0.33333300 0.66666700 0.75000000 1.0
C C2 1 0.66666700 0.33333300 0.75000000 1.0
C C3 1 0.33333300 0.66666700 0.25000000 1.0
