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HEAS Data Platform · Materials Science Database

TaSi6B6Rh

Alexandria ALEX

Alex-ID: agm006243304 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
TaSi6B6Rh
Alex-ID
agm006243304
Elements
4
Sites
14
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
175.78
ų
Cell a
5.6018
Å
Cell b
5.6018
Å
Cell c
5.6018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSi6B6Rh
Si
6.00 · 42.9%
B
6.00 · 42.9%
Rh
1.00 · 7.1%
Ta
1.00 · 7.1%

Energy & Stability

Energy above hull
1.0755
eV/atom
Formation energy
0.8030
eV/atom
Corrected total energy
-80.5646
eV
Raw total energy
-80.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.4695
Total magnetisation
0.0106
μB

Additional Information

Prototype ID

ABC6D6_47_spg148

Decomposition

Si4Rh3 SiB3 TaB2 Si

Computed at

2023-11-27 17:52:24

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: agm006243304).

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 agm006243304
data_agm006243304
_cell_length_a     5.60179
_cell_length_b     5.60179
_cell_length_c     5.60179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.78454
_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
  Si1 Si 0.28415 0.00000 0.50000 1.00000
  Si2 Si 0.71585 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.28415 1.00000
  Si4 Si 0.00000 0.50000 0.71585 1.00000
  Si5 Si 0.50000 0.28415 0.00000 1.00000
  Si6 Si 0.50000 0.71585 0.00000 1.00000
  B1 B 0.21461 0.50000 0.00000 1.00000
  B2 B 0.78539 0.50000 0.00000 1.00000
  B3 B 0.50000 0.00000 0.21461 1.00000
  B4 B 0.50000 0.00000 0.78539 1.00000
  B5 B 0.00000 0.21461 0.50000 1.00000
  B6 B 0.00000 0.78539 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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