Basic Information
Formula
Sc6Te2Os
MP-ID
mp-11754
Elements
3
Sites
9
Density
5.9043
g/cm³
Volume
201.13
ų
Cell a
7.7139
Å
Cell b
7.7139
Å
Cell c
3.9031
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 13.25 | 6.6804 | 26.8 | (1,0,-1,0) |
| 22.78 | 3.9031 | 1.3 | (0,0,0,1) |
| 23.06 | 3.8569 | 99.6 | (2,-1,-1,0) |
| 26.45 | 3.3701 | 70.9 | (1,0,-1,1) |
| 26.69 | 3.3402 | 2.1 | (2,0,-2,0) |
| 26.69 | 3.3402 | 1.1 | (2,-2,0,0) |
| 32.64 | 2.7434 | 32.3 | (2,-1,-1,1) |
| 35.37 | 2.5378 | 100.0 | (2,0,-2,1) |
| 35.55 | 2.5250 | 12.6 | (3,-1,-2,0) |
| 40.51 | 2.2268 | 42.4 | (3,0,-3,0) |
| 40.51 | 2.2268 | 21.2 | (3,-3,0,0) |
| 42.65 | 2.1200 | 93.3 | (3,-1,-2,1) |
| 46.54 | 1.9516 | 22.3 | (0,0,0,2) |
| 47.13 | 1.9285 | 6.2 | (2,2,-4,0) |
| 47.13 | 1.9285 | 12.3 | (4,-2,-2,0) |
| 48.60 | 1.8733 | 2.1 | (1,0,-1,2) |
| 49.17 | 1.8528 | 1.4 | (4,-1,-3,0) |
| 52.55 | 1.7413 | 15.1 | (1,1,-2,2) |
| 52.55 | 1.7413 | 7.5 | (2,-1,-1,2) |
| 54.85 | 1.6738 | 13.7 | (4,-1,-3,1) |
| 54.85 | 1.6738 | 6.9 | (4,-3,-1,1) |
| 54.98 | 1.6701 | 1.2 | (4,0,-4,0) |
| 59.90 | 1.5441 | 1.6 | (2,1,-3,2) |
| 59.90 | 1.5441 | 3.2 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.71297
eV/atom
Energy/atom
-6.88062
eV/atom
Energy above Hull
0.0738
eV/atom
Uncorrected Energy
-19.9179
eV/atom
Volume/atom
22.35
ų
c/a Ratio
0.5060
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
72.034
GPa
GVRH
26.817
GPa
Young's Modulus E
71.570
GPa
Poisson Ratio ν
0.334
Pugh Ratio K/G
2.686
Vickers Hardness Est.
1.311
GPa
Ductility
Brittle
Anisotropy
2.622
Lame λ
54.156
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.6220
Homogeneous Poisson ν
0.3340
Debye Temperature
292.7
K
Sound Velocity
2,391.1
m/s
Homogeneity
0.3340
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11754
Reference Citation
The crystal structure and related material properties of Sc6Te2Os were obtained from the Materials Project database (MP-ID: mp-11754, 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_Sc6Te2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71385336
_cell_length_b 7.71385361
_cell_length_c 3.90311596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6Te2Os
_chemical_formula_sum 'Sc6 Te2 Os1'
_cell_volume 201.13371778
_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 0.23776420 0.00000000 0.00000000 1.0
Sc Sc1 1 0.76223580 0.76223580 -0.00000000 1.0
Sc Sc2 1 0.00000000 0.23776420 0.00000000 1.0
Sc Sc3 1 0.61722837 -0.00000000 0.50000000 1.0
Sc Sc4 1 0.38277163 0.38277163 0.50000000 1.0
Sc Sc5 1 -0.00000000 0.61722837 0.50000000 1.0
Te Te6 1 0.33333300 0.66666700 0.00000000 1.0
Te Te7 1 0.66666700 0.33333300 0.00000000 1.0
Os Os8 1 -0.00000000 0.00000000 0.50000000 1.0
