Navigation

HEAS Data Platform · Materials Science Database

Ta3Os3Rh

Alexandria ALEX

Alex-ID: agm005992853 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta3Os3Rh
Alex-ID
agm005992853
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
239.15
ų
Cell a
6.1493
Å
Cell b
6.1493
Å
Cell c
6.3244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Os3Rh
Ta
6.00 · 42.9%
Os
6.00 · 42.9%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2314
eV/atom
Formation energy
-0.1177
eV/atom
Corrected total energy
-154.8445
eV
Raw total energy
-154.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.8656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ta3Os2 Ta3Os4 TaRh2

Computed at

2023-08-06 15:04:14.349889

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: agm005992853).

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 agm005992853
data_agm005992853
_cell_length_a     6.14927
_cell_length_b     6.14927
_cell_length_c     6.32444
_cell_angle_alpha  90.00021
_cell_angle_beta   90.00020
_cell_angle_gamma  90.15159
_cell_volume       239.14844
_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 1.00000 1.00000 0.74942 1.00000
  Ta2 Ta 0.50000 0.00000 0.25202 1.00000
  Ta3 Ta 0.00000 0.50000 0.25202 1.00000
  Ta4 Ta 0.50000 1.00000 0.74798 1.00000
  Ta5 Ta 1.00000 0.50000 0.74798 1.00000
  Ta6 Ta 0.00000 0.00000 0.25058 1.00000
  Os1 Os 0.25673 0.25673 0.50000 1.00000
  Os2 Os 0.25845 0.74155 0.50000 1.00000
  Os3 Os 0.74155 0.25845 0.50000 1.00000
  Os4 Os 0.25475 0.74525 0.00000 1.00000
  Os5 Os 0.74525 0.25475 1.00000 1.00000
  Os6 Os 0.74327 0.74327 0.50000 1.00000
  Rh1 Rh 0.26761 0.26761 0.99999 1.00000
  Rh2 Rh 0.73239 0.73239 0.00001 1.00000
Get direct link