Basic Information
Formula
Sc6Te2Rh
MP-ID
mp-31072
Elements
3
Sites
9
Density
5.2205
g/cm³
Volume
199.70
ų
Cell a
7.7875
Å
Cell b
7.7875
Å
Cell c
3.8024
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 |
|---|---|---|---|
| 22.84 | 3.8938 | 44.3 | (1,-2,1,0) |
| 22.84 | 3.8937 | 88.6 | (2,-1,-1,0) |
| 23.40 | 3.8024 | 13.1 | (0,0,0,1) |
| 26.92 | 3.3123 | 43.8 | (1,-1,0,1) |
| 26.92 | 3.3122 | 21.9 | (1,0,-1,1) |
| 32.92 | 2.7204 | 33.3 | (1,-2,1,1) |
| 32.92 | 2.7204 | 66.6 | (2,-1,-1,1) |
| 35.21 | 2.5491 | 12.5 | (2,-3,1,0) |
| 35.21 | 2.5491 | 12.5 | (3,-2,-1,0) |
| 35.21 | 2.5491 | 6.3 | (3,-1,-2,0) |
| 35.21 | 2.5491 | 6.3 | (2,1,-3,0) |
| 35.58 | 2.5229 | 100.0 | (2,-2,0,1) |
| 35.58 | 2.5229 | 50.0 | (2,0,-2,1) |
| 40.11 | 2.2481 | 34.4 | (3,-3,0,0) |
| 40.11 | 2.2481 | 34.4 | (0,3,-3,0) |
| 40.11 | 2.2481 | 34.4 | (3,0,-3,0) |
| 42.70 | 2.1173 | 40.2 | (2,-3,1,1) |
| 42.70 | 2.1173 | 20.1 | (3,-2,-1,1) |
| 42.70 | 2.1173 | 20.1 | (1,2,-3,1) |
| 42.71 | 2.1173 | 40.2 | (3,-1,-2,1) |
| 46.65 | 1.9469 | 9.2 | (2,-4,2,0) |
| 46.65 | 1.9469 | 9.2 | (4,-2,-2,0) |
| 46.65 | 1.9469 | 9.2 | (2,2,-4,0) |
| 46.95 | 1.9352 | 1.5 | (3,-3,0,1) |
Energy Properties
Formation Energy/atom
-0.79500
eV/atom
Energy/atom
-6.53342
eV/atom
Energy above Hull
0.0821
eV/atom
Uncorrected Energy
-16.7896
eV/atom
Volume/atom
22.19
ų
c/a Ratio
0.4883
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1581
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005800
μB/ų
Elastic Properties
KVRH
72.813
GPa
GVRH
302.329
GPa
Young's Modulus E
380.441
GPa
Poisson Ratio ν
-0.371
Pugh Ratio K/G
0.241
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-4.895
Lame λ
-128.740
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.524
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31072
Reference Citation
The crystal structure and related material properties of Sc6Te2Rh were obtained from the Materials Project database (MP-ID: mp-31072, 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_Sc6Te2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78747728
_cell_length_b 7.78753396
_cell_length_c 3.80242290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00024891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6Te2Rh
_chemical_formula_sum 'Sc6 Te2 Rh1'
_cell_volume 199.70397328
_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 0.24053524 0.00000065 0.00000000 1.0
Sc Sc1 1 0.75946476 0.75946641 0.00000000 1.0
Sc Sc2 1 -0.00000000 0.24053456 0.00000000 1.0
Sc Sc3 1 0.60881838 -0.00000042 0.50000000 1.0
Sc Sc4 1 0.39118162 0.39118120 0.50000000 1.0
Sc Sc5 1 -0.00000000 0.60881563 0.50000000 1.0
Te Te6 1 0.66666722 0.33333405 0.00000000 1.0
Te Te7 1 0.33333278 0.66666783 0.00000000 1.0
Rh Rh8 1 -0.00000000 0.00000009 0.50000000 1.0
