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Ta7Rh

Alexandria ALEX

Alex-ID: agm012123407 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta7Rh
Alex-ID
agm012123407
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.32
ų
Cell a
7.3101
Å
Cell b
7.3101
Å
Cell c
3.3050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta7Rh
Ta
7.00 · 87.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.1827
eV/atom
Corrected total energy
-91.7811
eV
Raw total energy
-91.7811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
5.4252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_75_spg187

Decomposition

Ta7Rh

Computed at

2025-01-16 01:50:42

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: agm012123407).

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 agm012123407
data_agm012123407
_cell_length_a     7.31013
_cell_length_b     7.31013
_cell_length_c     3.30500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.85243
_cell_volume       141.32226
_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 0.62859 0.87540 0.50000 1.00000
  Ta2 Ta 0.37141 0.12460 0.50000 1.00000
  Ta3 Ta 0.12460 0.37141 0.50000 1.00000
  Ta4 Ta 0.87540 0.62859 0.50000 1.00000
  Ta5 Ta 0.50000 0.50000 0.00000 1.00000
  Ta6 Ta 0.25081 0.74919 0.00000 1.00000
  Ta7 Ta 0.74919 0.25081 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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