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TaOsRh

Alexandria ALEX

Alex-ID: agm005648264 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TaOsRh
Alex-ID
agm005648264
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
92.42
ų
Cell a
2.8277
Å
Cell b
4.4801
Å
Cell c
7.4314
Å
α angle
90.00
°
β angle
100.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaOsRh
Ta
2.00 · 33.3%
Os
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.2611
eV/atom
Corrected total energy
-62.4340
eV
Raw total energy
-62.4340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
6.7168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

TaOs7 TaRh3 Ta3Os4

Computed at

2023-06-18 07:58:15.873964

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: agm005648264).

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 agm005648264
data_agm005648264
_cell_length_a     2.82774
_cell_length_b     4.48008
_cell_length_c     7.43136
_cell_angle_alpha  90.00000
_cell_angle_beta   100.96781
_cell_angle_gamma  90.00000
_cell_volume       92.42468
_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
  Ta1 Ta 0.89262 0.75000 0.78524 1.00000
  Ta2 Ta 0.10738 0.25000 0.21476 1.00000
  Os1 Os 0.77401 0.25000 0.54803 1.00000
  Os2 Os 0.22599 0.75000 0.45197 1.00000
  Rh1 Rh 0.43939 0.25000 0.87879 1.00000
  Rh2 Rh 0.56061 0.75000 0.12121 1.00000
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