Basic Information
Formula
SmTh3Os8
MP-ID
mp-3294007
Elements
3
Sites
12
Density
17.2919
g/cm³
Volume
227.43
ų
Cell a
5.3651
Å
Cell b
5.3651
Å
Cell c
9.1234
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 19.10 | 4.6463 | 2.7 | (1,0,-1,0) |
| 19.10 | 4.6463 | 1.4 | (0,1,-1,0) |
| 19.46 | 4.5617 | 3.2 | (0,0,0,2) |
| 21.46 | 4.1403 | 1.5 | (1,0,-1,1) |
| 27.40 | 3.2551 | 2.0 | (1,0,-1,2) |
| 33.40 | 2.6826 | 25.0 | (2,-1,-1,0) |
| 33.40 | 2.6826 | 12.5 | (1,-2,1,0) |
| 35.27 | 2.5445 | 100.0 | (1,0,-1,3) |
| 38.76 | 2.3232 | 8.9 | (2,0,-2,0) |
| 38.76 | 2.3232 | 4.5 | (0,2,-2,0) |
| 38.95 | 2.3124 | 40.5 | (2,-1,-1,2) |
| 38.95 | 2.3124 | 81.0 | (1,1,-2,2) |
| 39.51 | 2.2808 | 22.6 | (0,0,0,4) |
| 40.05 | 2.2513 | 36.2 | (2,0,-2,1) |
| 40.05 | 2.2513 | 72.4 | (2,-2,0,1) |
| 43.73 | 2.0702 | 15.7 | (2,0,-2,2) |
| 43.73 | 2.0702 | 7.9 | (0,2,-2,2) |
| 44.24 | 2.0475 | 6.0 | (1,0,-1,4) |
| 44.24 | 2.0475 | 11.9 | (1,-1,0,4) |
| 49.36 | 1.8461 | 1.0 | (2,0,-2,3) |
| 49.36 | 1.8461 | 2.1 | (2,-2,0,3) |
| 53.99 | 1.6984 | 2.2 | (1,0,-1,5) |
| 59.70 | 1.5488 | 2.4 | (3,0,-3,0) |
| 59.70 | 1.5488 | 4.8 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.28131
eV/atom
Energy/atom
-56.45135
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-56.4514
eV/atom
Volume/atom
18.95
ų
c/a Ratio
1.7005
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0045
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8240
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8504
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.519%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4408
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7500
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294007
Reference Citation
The crystal structure and related material properties of SmTh3Os8 were obtained from the Materials Project database (MP-ID: mp-3294007, 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_SmTh3Os8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36512221
_cell_length_b 5.36512061
_cell_length_c 9.12336436
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999786
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTh3Os8
_chemical_formula_sum 'Sm1 Th3 Os8'
_cell_volume 227.42843844
_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
Sm Sm0 1 0.33333300 0.66666700 0.06529285 1.0
Th Th1 1 0.33333300 0.66666700 0.42885590 1.0
Th Th2 1 0.66666700 0.33333300 0.56806267 1.0
Th Th3 1 0.66666700 0.33333300 0.93427854 1.0
Os Os4 1 0.17051550 0.34103101 0.75131174 1.0
Os Os5 1 0.17051550 0.82948450 0.75131174 1.0
Os Os6 1 0.33998891 0.16999446 0.24870686 1.0
Os Os7 1 0.83000554 0.66001109 0.24870686 1.0
Os Os8 1 0.65896899 0.82948450 0.75131174 1.0
Os Os9 1 0.00000000 0.00000000 0.00233866 1.0
Os Os10 1 0.83000554 0.16999446 0.24870686 1.0
Os Os11 1 0.00000000 0.00000000 0.50111656 1.0
