Ta3B3Os2Ru
High-Entropy Materials HEAMP-ID: mp-3296271 · Space group: Pbam (#55)
Basic Information
Formula
Ta3B3Os2Ru
MP-ID
mp-3296271
Elements
4
Sites
36
Density
15.9659
g/cm³
Volume
439.65
ų
Cell a
3.0976
Å
Cell b
9.0431
Å
Cell c
15.6954
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 11.28 | 7.8477 | 1.3 | (0,0,2) |
| 11.29 | 7.8356 | 7.1 | (0,1,1) |
| 14.95 | 5.9271 | 5.1 | (0,1,2) |
| 19.60 | 4.5285 | 2.3 | (0,1,3) |
| 20.44 | 4.3449 | 8.3 | (0,2,1) |
| 22.66 | 3.9238 | 2.9 | (0,0,4) |
| 22.70 | 3.9178 | 3.4 | (0,2,2) |
| 24.73 | 3.5996 | 2.6 | (0,1,4) |
| 30.14 | 2.9655 | 2.1 | (0,1,5) |
| 30.16 | 2.9635 | 19.9 | (0,2,4) |
| 30.19 | 2.9603 | 6.2 | (0,3,1) |
| 31.04 | 2.8813 | 10.1 | (1,0,2) |
| 31.05 | 2.8807 | 26.2 | (1,1,1) |
| 31.80 | 2.8139 | 18.4 | (0,3,2) |
| 32.62 | 2.7453 | 38.6 | (1,1,2) |
| 34.33 | 2.6119 | 2.6 | (0,3,3) |
| 34.79 | 2.5786 | 4.8 | (0,2,5) |
| 35.12 | 2.5554 | 8.6 | (1,2,0) |
| 35.59 | 2.5222 | 3.9 | (1,2,1) |
| 35.73 | 2.5129 | 18.7 | (0,1,6) |
| 36.97 | 2.4313 | 23.9 | (1,0,4) |
| 38.34 | 2.3479 | 27.2 | (1,1,4) |
| 39.24 | 2.2962 | 26.4 | (1,2,3) |
| 39.81 | 2.2643 | 88.7 | (0,2,6) |
Energy Properties
Formation Energy/atom
-0.64420
eV/atom
Energy/atom
-33.88971
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.8897
eV/atom
Volume/atom
12.21
ų
c/a Ratio
5.0670
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
1.0244
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.567%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2995
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.895
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296271
Reference Citation
The crystal structure and related material properties of Ta3B3Os2Ru were obtained from the Materials Project database (MP-ID: mp-3296271, 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_Ta3B3Os2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09758295
_cell_length_b 9.04310598
_cell_length_c 15.69535451
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3B3Os2Ru
_chemical_formula_sum 'Ta12 B12 Os8 Ru4'
_cell_volume 439.65467536
_cell_formula_units_Z 4
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
Ta Ta0 1 0.00000000 0.79954575 0.49526169 1.0
Ta Ta1 1 0.00000000 0.20045425 0.50473831 1.0
Ta Ta2 1 0.00000000 0.29954575 0.00473831 1.0
Ta Ta3 1 0.00000000 0.70045425 0.99526169 1.0
Ta Ta4 1 0.00000000 0.51631970 0.59384989 1.0
Ta Ta5 1 0.00000000 0.48368030 0.40615011 1.0
Ta Ta6 1 0.00000000 0.01631970 0.90615011 1.0
Ta Ta7 1 0.00000000 0.98368030 0.09384989 1.0
Ta Ta8 1 0.00000000 0.68881471 0.20284797 1.0
Ta Ta9 1 0.00000000 0.31118529 0.79715203 1.0
Ta Ta10 1 0.00000000 0.18881471 0.29715203 1.0
Ta Ta11 1 0.00000000 0.81118529 0.70284797 1.0
B B12 1 0.50000000 0.60475809 0.49712765 1.0
B B13 1 0.50000000 0.39524191 0.50287235 1.0
B B14 1 0.50000000 0.10475809 0.00287235 1.0
B B15 1 0.50000000 0.89524191 0.99712765 1.0
B B16 1 0.00000000 0.60931255 0.83176115 1.0
B B17 1 0.00000000 0.39068745 0.16823885 1.0
B B18 1 0.00000000 0.10931255 0.66823885 1.0
B B19 1 0.00000000 0.89068745 0.33176115 1.0
B B20 1 0.50000000 0.71511997 0.59799610 1.0
B B21 1 0.50000000 0.28488003 0.40200390 1.0
B B22 1 0.50000000 0.21511997 0.90200390 1.0
B B23 1 0.50000000 0.78488003 0.09799610 1.0
Os Os24 1 0.50000000 0.71969661 0.35475396 1.0
Os Os25 1 0.50000000 0.28030339 0.64524604 1.0
Os Os26 1 0.50000000 0.21969661 0.14524604 1.0
Os Os27 1 0.50000000 0.78030339 0.85475396 1.0
Os Os28 1 0.50000000 0.51649186 0.09449280 1.0
Os Os29 1 0.50000000 0.48350814 0.90550720 1.0
Os Os30 1 0.50000000 0.01649186 0.40550720 1.0
Os Os31 1 0.50000000 0.98350814 0.59449280 1.0
Ru Ru32 1 0.50000000 0.56066968 0.73462986 1.0
Ru Ru33 1 0.50000000 0.43933032 0.26537014 1.0
Ru Ru34 1 0.50000000 0.06066968 0.76537014 1.0
Ru Ru35 1 0.50000000 0.93933032 0.23462986 1.0
