ScCoTe
弹性数据 ELAMP-ID: mp-961678 · Space group: F-43m (#216)
Basic Information
Formula
ScCoTe
MP-ID
mp-961678
Elements
3
Sites
3
Density
7.0329
g/cm³
Volume
54.66
ų
Cell a
4.2598
Å
Cell b
4.2598
Å
Cell c
4.2598
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.61 | 3.4781 | 18.6 | (1,1,1) |
| 25.61 | 3.4781 | 55.8 | (1,0,0) |
| 29.66 | 3.0121 | 14.4 | (1,1,0) |
| 29.66 | 3.0121 | 28.8 | (1,0,1) |
| 42.44 | 2.1299 | 25.0 | (2,1,1) |
| 42.44 | 2.1299 | 100.0 | (1,2,1) |
| 42.44 | 2.1299 | 25.0 | (0,1,-1) |
| 50.23 | 1.8164 | 3.0 | (2,2,1) |
| 50.23 | 1.8164 | 17.8 | (2,1,2) |
| 50.23 | 1.8164 | 14.9 | (1,1,-1) |
| 52.63 | 1.7390 | 5.7 | (2,2,2) |
| 52.63 | 1.7390 | 5.7 | (0,2,0) |
| 61.58 | 1.5061 | 23.6 | (2,2,0) |
| 67.81 | 1.3821 | 1.2 | (3,2,2) |
| 67.81 | 1.3821 | 4.8 | (2,3,2) |
| 67.81 | 1.3821 | 4.8 | (2,0,-1) |
| 67.81 | 1.3821 | 3.6 | (1,0,-2) |
| 69.82 | 1.3471 | 1.2 | (3,2,1) |
| 69.82 | 1.3471 | 3.6 | (3,1,2) |
| 69.82 | 1.3471 | 8.4 | (2,1,3) |
| 69.82 | 1.3471 | 1.2 | (1,-1,2) |
| 77.65 | 1.2297 | 7.8 | (3,3,2) |
| 77.65 | 1.2297 | 11.7 | (2,3,3) |
| 77.65 | 1.2297 | 11.7 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.92581
eV/atom
Energy/atom
-6.46221
eV/atom
Energy above Hull
0.0089
eV/atom
Uncorrected Energy
-17.4635
eV/atom
Volume/atom
18.22
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.865
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
110.522
GPa
GVRH
66.456
GPa
Young's Modulus E
166.080
GPa
Poisson Ratio ν
0.250
Pugh Ratio K/G
1.663
Vickers Hardness Est.
9.845
GPa
Ductility
Ductile
Anisotropy
0.103
Lame λ
66.218
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1030
Homogeneous Poisson ν
0.2500
Debye Temperature
504.2
K
Sound Velocity
3,412.5
m/s
Homogeneity
0.2500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961678
Reference Citation
The crystal structure and related material properties of ScCoTe were obtained from the Materials Project database (MP-ID: mp-961678, 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_ScCoTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25976776
_cell_length_b 4.25976745
_cell_length_c 4.25976698
_cell_angle_alpha 59.99998764
_cell_angle_beta 59.99999008
_cell_angle_gamma 59.99998638
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCoTe
_chemical_formula_sum 'Sc1 Co1 Te1'
_cell_volume 54.65659092
_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 0.25000000 0.25000000 0.25000000 1.0
Te Te2 1 0.50000000 0.50000000 0.50000000 1.0
