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TaSnBiRu

Alexandria ALEX

Alex-ID: agm002128488 · Space group: Cm (#8)

Basic Information

Formula
TaSnBiRu
Alex-ID
agm002128488
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.72
ų
Cell a
3.5182
Å
Cell b
5.3050
Å
Cell c
5.4727
Å
α angle
95.03
°
β angle
108.97
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSnBiRu
Ta
1.00 · 25.0%
Sn
1.00 · 25.0%
Bi
1.00 · 25.0%
Ru
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4148
eV/atom
Formation energy
0.2155
eV/atom
Corrected total energy
-28.1502
eV
Raw total energy
-28.1502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
2.8228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_831_spg8

Decomposition

Ta7Ru3 Sn7Ru3 Bi TaRu

Computed at

2021-11-13 03:05:19.164514

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: agm002128488).

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 agm002128488
data_agm002128488
_cell_length_a     3.51822
_cell_length_b     5.30500
_cell_length_c     5.47269
_cell_angle_alpha  95.03309
_cell_angle_beta   108.97137
_cell_angle_gamma  109.64701
_cell_volume       88.71710
_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 0.29494 0.58732 0.30328 1.00000
  Sn1 Sn 0.41519 0.07705 0.05990 1.00000
  Bi1 Bi 0.93326 0.44603 0.71437 1.00000
  Ru1 Ru 0.05190 0.95090 0.45195 1.00000
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