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Tb6Rh2AuSe3

Alexandria ALEX

Alex-ID: agm004636656 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Rh2AuSe3
Alex-ID
agm004636656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.71
ų
Cell a
6.9523
Å
Cell b
6.9523
Å
Cell c
7.5041
Å
α angle
98.90
°
β angle
98.90
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Rh2AuSe3
Tb
6.00 · 50.0%
Rh
2.00 · 16.7%
Au
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-1.2535
eV/atom
Corrected total energy
-71.2877
eV
Raw total energy
-71.2877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb4RhAu3 Tb6AuSe5 TbRh

Computed at

2022-06-29 06:32:44.020099

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: agm004636656).

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 agm004636656
data_agm004636656
_cell_length_a     6.95226
_cell_length_b     6.95226
_cell_length_c     7.50409
_cell_angle_alpha  98.89707
_cell_angle_beta   98.89707
_cell_angle_gamma  119.99799
_cell_volume       298.71140
_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
  Tb1 Tb 0.92196 0.57038 0.76688 1.00000
  Tb2 Tb 0.72497 0.72497 0.23052 1.00000
  Tb3 Tb 0.07804 0.42962 0.23312 1.00000
  Tb4 Tb 0.57038 0.92196 0.76688 1.00000
  Tb5 Tb 0.27503 0.27503 0.76948 1.00000
  Tb6 Tb 0.42962 0.07804 0.23312 1.00000
  Rh1 Rh 0.33240 0.66760 0.00000 1.00000
  Rh2 Rh 0.66760 0.33240 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16234 0.83766 0.50000 1.00000
  Se2 Se 0.83766 0.16234 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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