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Tb8Ga6P

Alexandria ALEX

Alex-ID: agm072888936 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Ga6P
Alex-ID
agm072888936
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
397.01
ų
Cell a
7.6367
Å
Cell b
7.6367
Å
Cell c
7.6367
Å
α angle
73.05
°
β angle
73.05
°
γ angle
73.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Ga6P
Tb
8.00 · 53.3%
Ga
6.00 · 40.0%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.5710
eV/atom
Corrected total energy
-69.2092
eV
Raw total energy
-69.2092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_217_spg148

Decomposition

TbGa Tb3Ga2 TbP

Computed at

2024-10-07 03:13:30.170485

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: agm072888936).

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 agm072888936
data_agm072888936
_cell_length_a     7.63671
_cell_length_b     7.63671
_cell_length_c     7.63671
_cell_angle_alpha  73.05177
_cell_angle_beta   73.05177
_cell_angle_gamma  73.05177
_cell_volume       397.00600
_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 0.68648 0.68648 0.68648 1.00000
  Tb2 Tb 0.31352 0.31352 0.31352 1.00000
  Tb3 Tb 0.15834 0.66240 0.89551 1.00000
  Tb4 Tb 0.66240 0.89551 0.15834 1.00000
  Tb5 Tb 0.89551 0.15834 0.66240 1.00000
  Tb6 Tb 0.84166 0.33760 0.10449 1.00000
  Tb7 Tb 0.33760 0.10449 0.84166 1.00000
  Tb8 Tb 0.10449 0.84166 0.33760 1.00000
  Ga1 Ga 0.92524 0.53517 0.34196 1.00000
  Ga2 Ga 0.53517 0.34196 0.92524 1.00000
  Ga3 Ga 0.34196 0.92524 0.53517 1.00000
  Ga4 Ga 0.07476 0.46483 0.65804 1.00000
  Ga5 Ga 0.46483 0.65804 0.07476 1.00000
  Ga6 Ga 0.65804 0.07476 0.46483 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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