Basic Information
Formula
ScO
MP-ID
mp-644481
Elements
2
Sites
2
Density
4.5735
g/cm³
Volume
22.13
ų
Cell a
3.1514
Å
Cell b
3.1514
Å
Cell c
3.1514
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.87 | 2.5731 | 44.1 | (1,1,1) |
| 40.48 | 2.2284 | 100.0 | (1,1,0) |
| 58.58 | 1.5757 | 56.8 | (2,1,1) |
| 70.02 | 1.3438 | 17.7 | (2,2,1) |
| 73.63 | 1.2866 | 17.2 | (2,2,2) |
| 87.56 | 1.1142 | 7.8 | (2,2,0) |
Energy Properties
Formation Energy/atom
-3.24049
eV/atom
Energy/atom
-8.88070
eV/atom
Energy above Hull
0.0668
eV/atom
Uncorrected Energy
-11.7939
eV/atom
Volume/atom
11.07
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
KVRH
184.583
GPa
GVRH
103.187
GPa
Young's Modulus E
260.937
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.789
Vickers Hardness Est.
12.258
GPa
Ductility
Brittle
Anisotropy
0.564
Lame λ
115.792
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5640
Homogeneous Poisson ν
0.2640
Debye Temperature
780.9
K
Sound Velocity
5,282.3
m/s
Homogeneity
0.2640
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644481
Reference Citation
The crystal structure and related material properties of ScO were obtained from the Materials Project database (MP-ID: mp-644481, 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_ScO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15143684
_cell_length_b 3.15143684
_cell_length_c 3.15143684
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScO
_chemical_formula_sum 'Sc1 O1'
_cell_volume 22.13149872
_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
O O1 1 0.50000000 0.50000000 0.50000000 1.0
