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Ta3As4Rh7

Alexandria ALEX

Alex-ID: agm008538077 · Space group: C2/m (#12)

Basic Information

Formula
Ta3As4Rh7
Alex-ID
agm008538077
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.93
ų
Cell a
7.7085
Å
Cell b
7.7085
Å
Cell c
10.5892
Å
α angle
49.59
°
β angle
49.59
°
γ angle
28.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3As4Rh7
Ta
3.00 · 21.4%
As
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-110.7245
eV
Raw total energy
-110.7245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.6186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

As2Rh TaRh3 TaAs

Computed at

2024-03-03 01:06:11.326083

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: agm008538077).

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 agm008538077
data_agm008538077
_cell_length_a     7.70852
_cell_length_b     7.70852
_cell_length_c     10.58918
_cell_angle_alpha  49.59430
_cell_angle_beta   49.59430
_cell_angle_gamma  28.45744
_cell_volume       222.92903
_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 0.32085 0.32085 0.66143 1.00000
  Ta2 Ta 0.67915 0.67915 0.33857 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  As1 As 0.63176 0.63176 0.74417 1.00000
  As2 As 0.36824 0.36824 0.25583 1.00000
  As3 As 0.85781 0.85781 0.86312 1.00000
  As4 As 0.14219 0.14219 0.13688 1.00000
  Rh1 Rh 0.34210 0.34210 0.05301 1.00000
  Rh2 Rh 0.51158 0.51158 0.31058 1.00000
  Rh3 Rh 0.83326 0.83326 0.46543 1.00000
  Rh4 Rh 0.65790 0.65790 0.94699 1.00000
  Rh5 Rh 0.16674 0.16674 0.53457 1.00000
  Rh6 Rh 0.00000 0.00000 0.50000 1.00000
  Rh7 Rh 0.48842 0.48842 0.68942 1.00000
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