Sc
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-67 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sc
MP-ID
mp-67
Elements
1
Sites
2
Density
2.9846
g/cm³
Volume
50.02
ų
Cell a
3.2912
Å
Cell b
3.2912
Å
Cell c
5.3326
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
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 |
|---|---|---|---|
| 31.38 | 2.8503 | 24.2 | (1,0,-1,0) |
| 31.38 | 2.8503 | 24.2 | (1,-1,0,0) |
| 31.38 | 2.8503 | 24.2 | (0,1,-1,0) |
| 33.61 | 2.6663 | 79.6 | (0,0,0,2) |
| 35.72 | 2.5137 | 100.0 | (1,0,-1,1) |
| 35.72 | 2.5137 | 100.0 | (1,-1,0,1) |
| 35.72 | 2.5137 | 100.0 | (0,1,-1,1) |
| 46.65 | 1.9472 | 14.6 | (1,0,-1,2) |
| 46.65 | 1.9472 | 29.2 | (1,-1,0,2) |
| 55.87 | 1.6456 | 16.1 | (2,-1,-1,0) |
| 55.87 | 1.6456 | 16.1 | (1,1,-2,0) |
| 55.87 | 1.6456 | 16.1 | (1,-2,1,0) |
| 61.48 | 1.5083 | 17.6 | (1,0,-1,3) |
| 61.48 | 1.5083 | 35.2 | (1,-1,0,3) |
| 65.50 | 1.4251 | 2.4 | (2,0,-2,0) |
| 65.50 | 1.4251 | 2.4 | (2,-2,0,0) |
| 65.50 | 1.4251 | 2.4 | (0,2,-2,0) |
| 66.80 | 1.4004 | 17.8 | (2,-1,-1,2) |
| 66.80 | 1.4004 | 17.8 | (1,1,-2,2) |
| 66.80 | 1.4004 | 17.8 | (1,-2,1,2) |
| 68.10 | 1.3768 | 12.6 | (2,0,-2,1) |
| 68.10 | 1.3768 | 12.6 | (2,-2,0,1) |
| 68.10 | 1.3768 | 12.6 | (0,2,-2,1) |
| 70.66 | 1.3331 | 7.4 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.00000
eV/atom
Energy/atom
-11.39849
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.3985
eV/atom
Volume/atom
25.01
ų
c/a Ratio
1.6202
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3816
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.027620
μB/ų
Elastic Properties
KVRH
54.533
GPa
GVRH
32.260
GPa
Young's Modulus E
80.839
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.690
Vickers Hardness Est.
5.257
GPa
Ductility
Ductile
Anisotropy
0.055
Lame λ
33.026
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Pure Metal
Matrix Element
Sc · 1.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0550
Homogeneous Poisson ν
0.2530
Debye Temperature
371.6
K
Sound Velocity
3,651.2
m/s
Homogeneity
0.2530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-67
Reference Citation
The crystal structure and related material properties of Sc were obtained from the Materials Project database (MP-ID: mp-67, 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
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29122591
_cell_length_b 3.29122399
_cell_length_c 5.33257239
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc
_chemical_formula_sum Sc2
_cell_volume 50.02447392
_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 0.33333300 0.66666700 0.25000000 1.0
Sc Sc1 1 0.66666700 0.33333300 0.75000000 1.0
