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Th7Re2Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3291671 · Space group: Cm (#8)

Basic Information

Formula
Th7Re2Os
MP-ID
mp-3291671
Elements
3
Sites
20
Density
13.1297
g/cm³
Volume
553.17
ų
Cell a
10.0272
Å
Cell b
9.9882
Å
Cell c
6.3694
Å
α Angle
90.00
°
β Angle
89.79
°
γ Angle
119.87
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.22 5.1487 4.5 (1,0,1)
17.26 5.1364 8.7 (1,-1,1)
17.29 5.1279 4.5 (1,0,-1)
17.30 5.1261 9.2 (0,1,-1)
17.69 5.0135 8.4 (2,-1,0)
17.76 4.9941 4.3 (1,-2,0)
27.15 3.2846 10.4 (3,-1,0)
27.20 3.2791 10.5 (3,-2,0)
27.27 3.2700 10.1 (2,-3,0)
28.02 3.1847 10.1 (0,0,2)
29.84 2.9945 24.9 (1,0,2)
29.87 2.9911 24.5 (1,-1,2)
29.87 2.9911 24.5 (0,1,2)
29.91 2.9870 23.3 (0,1,-2)
29.91 2.9870 23.3 (1,-1,-2)
29.92 2.9863 22.8 (1,0,-2)
30.57 2.9240 41.7 (3,-1,1)
30.63 2.9192 44.6 (3,-2,1)
30.68 2.9145 45.5 (2,1,-1)
30.71 2.9116 42.6 (1,2,-1)
30.72 2.9100 43.6 (2,-3,1)
30.75 2.9081 42.6 (1,-3,1)
30.85 2.8983 18.3 (3,0,0)
30.97 2.8871 37.3 (3,-3,0)
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Energy Properties

Formation Energy/atom
-0.17102
eV/atom
Energy/atom
-67.38435
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-67.3844
eV/atom
Volume/atom
27.66
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0115
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.700
Element Family
Actinide
Solute Fraction
0.300
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8018
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6663
J/mol·K
Ω Parameter
16.5992
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.994%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3300
smaller = more stable mixing
VEC
3.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.005
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7298
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.659
Family
Th-rich Multi-Component
Matrix Element
Th · 0.700

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291671
Reference Citation

The crystal structure and related material properties of Th7Re2Os were obtained from the Materials Project database (MP-ID: mp-3291671, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Th7Re2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02720664
_cell_length_b   9.98821459
_cell_length_c   6.36942449
_cell_angle_alpha   90.00000387
_cell_angle_beta   89.78907963
_cell_angle_gamma   119.87145043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th7Re2Os
_chemical_formula_sum   'Th14 Re4 Os2'
_cell_volume   553.16647046
_cell_formula_units_Z   2
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
  Th  Th0  1  0.46075629  0.53652716  0.30158371  1.0
  Th  Th1  1  0.07274653  0.53637276  0.30033283  1.0
  Th  Th2  1  0.92208848  0.46104474  0.80044796  1.0
  Th  Th3  1  0.25370696  0.12685348  0.50728715  1.0
  Th  Th4  1  0.54093310  0.07658296  0.80111948  1.0
  Th  Th5  1  0.74998756  0.87499328  0.00779027  1.0
  Th  Th6  1  0.66666135  0.33333068  0.27616449  1.0
  Th  Th7  1  0.12612900  0.87495549  0.00525183  1.0
  Th  Th8  1  0.46075629  0.92422913  0.30158371  1.0
  Th  Th9  1  0.54093310  0.46435015  0.80111948  1.0
  Th  Th10  1  0.87444317  0.12424356  0.50809129  1.0
  Th  Th11  1  0.12612900  0.25117351  0.00525183  1.0
  Th  Th12  1  0.87444317  0.75019961  0.50809129  1.0
  Th  Th13  1  0.33205980  0.66603040  0.77695982  1.0
  Re  Re14  1  0.81763311  0.63118933  0.04786895  1.0
  Re  Re15  1  0.81763311  0.18644378  0.04786895  1.0
  Re  Re16  1  0.62415037  0.81207519  0.55067318  1.0
  Re  Re17  1  0.36980922  0.18490461  0.04489447  1.0
  Os  Os18  1  0.18450020  0.37321283  0.54580765  1.0
  Os  Os19  1  0.18450020  0.81128736  0.54580765  1.0
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