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Ta4Rh5

Alexandria ALEX

Alex-ID: agm007906282 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Rh5
Alex-ID
agm007906282
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.35
ų
Cell a
6.3601
Å
Cell b
6.3601
Å
Cell c
6.3601
Å
α angle
95.43
°
β angle
95.43
°
γ angle
144.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Rh5
Ta
4.00 · 44.4%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
-0.3047
eV/atom
Corrected total energy
-86.9101
eV
Raw total energy
-86.9101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6940
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

TaRh2 Ta3Rh

Computed at

2024-03-07 15:26:35.415326

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: agm007906282).

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 agm007906282
data_agm007906282
_cell_length_a     6.36006
_cell_length_b     6.36006
_cell_length_c     6.36006
_cell_angle_alpha  95.43435
_cell_angle_beta   95.43435
_cell_angle_gamma  144.15359
_cell_volume       143.34734
_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 0.66493 0.33507 0.00000 1.00000
  Ta2 Ta 0.66493 0.66493 0.32987 1.00000
  Ta3 Ta 0.33507 0.66493 0.00000 1.00000
  Ta4 Ta 0.33507 0.33507 0.67013 1.00000
  Rh1 Rh 0.00000 0.32842 0.32842 1.00000
  Rh2 Rh 0.00000 0.67158 0.67158 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.67158 0.00000 0.67158 1.00000
  Rh5 Rh 0.32842 0.00000 0.32842 1.00000
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