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Tc2OsRh

Alexandria ALEX

Alex-ID: agm005682932 · Space group: P-1 (#2)

Basic Information

Formula
Tc2OsRh
Alex-ID
agm005682932
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.01
ų
Cell a
5.5078
Å
Cell b
5.5181
Å
Cell c
9.1361
Å
α angle
81.32
°
β angle
72.55
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2OsRh
Tc
8.00 · 50.0%
Os
4.00 · 25.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.1131
eV/atom
Corrected total energy
-159.0616
eV
Raw total energy
-159.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
11.4004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9514_spg2

Decomposition

TcOs3 Tc3Rh TcRh

Computed at

2023-07-13 16:27:21.323246

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682932).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005682932
data_agm005682932
_cell_length_a     5.50784
_cell_length_b     5.51807
_cell_length_c     9.13612
_cell_angle_alpha  81.32158
_cell_angle_beta   72.54506
_cell_angle_gamma  59.83163
_cell_volume       229.00677
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tc1 Tc 0.60851 0.91452 0.12547 1.00000
  Tc2 Tc 0.39149 0.08548 0.87453 1.00000
  Tc3 Tc 0.64190 0.08578 0.37555 1.00000
  Tc4 Tc 0.35810 0.91422 0.62445 1.00000
  Tc5 Tc 0.89959 0.57704 0.87082 1.00000
  Tc6 Tc 0.10041 0.42296 0.12918 1.00000
  Tc7 Tc 0.85268 0.41990 0.62307 1.00000
  Tc8 Tc 0.14732 0.58010 0.37693 1.00000
  Os1 Os 0.14687 0.08730 0.37474 1.00000
  Os2 Os 0.85313 0.91270 0.62526 1.00000
  Os3 Os 0.10234 0.91399 0.12658 1.00000
  Os4 Os 0.89766 0.08601 0.87342 1.00000
  Rh1 Rh 0.35638 0.41798 0.62628 1.00000
  Rh2 Rh 0.64362 0.58202 0.37372 1.00000
  Rh3 Rh 0.39524 0.58145 0.87702 1.00000
  Rh4 Rh 0.60476 0.41855 0.12298 1.00000
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