Tb2Sm2Re3Os5
高熵材料 HEAMP-ID: mp-3293719 · Space group: Cm (#8)
Basic Information
Formula
Tb2Sm2Re3Os5
MP-ID
mp-3293719
Elements
4
Sites
12
Density
15.9208
g/cm³
Volume
221.99
ų
Cell a
5.2913
Å
Cell b
5.2973
Å
Cell c
9.1482
Å
α Angle
90.00
°
β Angle
90.01
°
γ Angle
120.04
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 9.67 | 9.1482 | 1.1 | (0,0,0,1) |
| 19.36 | 4.5859 | 22.0 | (1,-1,0,0) |
| 19.38 | 4.5807 | 10.2 | (1,0,-1,0) |
| 19.41 | 4.5741 | 19.1 | (0,0,0,2) |
| 21.68 | 4.0998 | 6.0 | (1,-1,0,-1) |
| 21.68 | 4.0994 | 2.6 | (0,1,-1,1) |
| 21.68 | 4.0994 | 2.6 | (1,-1,0,1) |
| 21.70 | 4.0963 | 2.7 | (1,0,-1,-1) |
| 21.70 | 4.0955 | 3.1 | (1,0,-1,1) |
| 33.84 | 2.6487 | 20.9 | (1,-2,1,0) |
| 33.88 | 2.6457 | 22.2 | (1,1,-2,0) |
| 33.88 | 2.6457 | 22.2 | (2,-1,-1,0) |
| 35.35 | 2.5394 | 64.5 | (1,-1,0,-3) |
| 35.35 | 2.5391 | 67.5 | (1,-1,0,3) |
| 35.36 | 2.5387 | 33.7 | (1,0,-1,-3) |
| 35.36 | 2.5381 | 32.0 | (1,0,-1,3) |
| 39.29 | 2.2930 | 18.0 | (2,-2,0,0) |
| 39.31 | 2.2921 | 100.0 | (1,-2,1,2) |
| 39.34 | 2.2904 | 97.2 | (2,-1,-1,-2) |
| 39.34 | 2.2904 | 10.1 | (2,0,-2,0) |
| 39.35 | 2.2900 | 97.5 | (2,-1,-1,2) |
| 39.40 | 2.2871 | 79.1 | (0,0,0,4) |
| 40.56 | 2.2242 | 92.6 | (2,-2,0,-1) |
| 40.56 | 2.2241 | 43.6 | (0,2,-2,1) |
Energy Properties
Formation Energy/atom
-0.28586
eV/atom
Energy/atom
-45.62559
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-45.6256
eV/atom
Volume/atom
18.50
ų
c/a Ratio
1.7289
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0049
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 · 0.417
Element Family
5d-TM
Solute Fraction
0.583
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3086
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8797
J/mol·K
Ω Parameter
5.6898
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.002%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4648
smaller = more stable mixing
VEC
7.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.235
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9440
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293719
Reference Citation
The crystal structure and related material properties of Tb2Sm2Re3Os5 were obtained from the Materials Project database (MP-ID: mp-3293719, 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_Tb2Sm2Re3Os5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29133156
_cell_length_b 5.29733533
_cell_length_c 9.14824435
_cell_angle_alpha 89.99999789
_cell_angle_beta 90.01174618
_cell_angle_gamma 120.03753026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Sm2Re3Os5
_chemical_formula_sum 'Tb2 Sm2 Re3 Os5'
_cell_volume 221.98644238
_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
Tb Tb0 1 0.33941390 0.66970845 0.43660048 1.0
Tb Tb1 1 0.66962098 0.33480949 0.56168473 1.0
Sm Sm2 1 0.67022427 0.33511213 0.93867768 1.0
Sm Sm3 1 0.33928629 0.66964465 0.06295904 1.0
Re Re4 1 0.16110914 0.33120517 0.74744107 1.0
Re Re5 1 0.16110914 0.82990396 0.74744107 1.0
Re Re6 1 0.32306571 0.16153285 0.25223674 1.0
Os Os7 1 0.82023838 0.65086309 0.25297297 1.0
Os Os8 1 0.64667181 0.82333640 0.74702343 1.0
Os Os9 1 0.02437994 0.01218897 0.00144137 1.0
Os Os10 1 0.82023838 0.16937529 0.25297297 1.0
Os Os11 1 0.02464308 0.01232054 0.49854846 1.0
