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TbGa9

Alexandria ALEX

Alex-ID: agm071454064 · Space group: P4_332 (#212)

Basic Information

Formula
TbGa9
Alex-ID
agm071454064
Elements
2
Sites
40
Space group
P4_332 (#212)
Crystal system
cubic
Volume
783.33
ų
Cell a
9.2182
Å
Cell b
9.2182
Å
Cell c
9.2182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGa9
Tb
4.00 · 10.0%
Ga
36.00 · 90.0%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.1340
eV/atom
Corrected total energy
-132.9467
eV
Raw total energy
-132.9467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
19.2034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_66_spg212

Decomposition

TbGa6 Ga

Computed at

2024-09-10 01:18:52.005911

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: agm071454064).

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 agm071454064
data_agm071454064
_cell_length_a     9.21823
_cell_length_b     9.21823
_cell_length_c     9.21823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       783.32730
_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 0.62500 0.62500 0.62500 1.00000
  Tb2 Tb 0.87500 0.37500 0.12500 1.00000
  Tb3 Tb 0.37500 0.12500 0.87500 1.00000
  Tb4 Tb 0.12500 0.87500 0.37500 1.00000
  Ga1 Ga 0.53164 0.34053 0.08636 1.00000
  Ga2 Ga 0.96836 0.65947 0.58636 1.00000
  Ga3 Ga 0.46836 0.84053 0.41364 1.00000
  Ga4 Ga 0.03164 0.15947 0.91364 1.00000
  Ga5 Ga 0.08636 0.53164 0.34053 1.00000
  Ga6 Ga 0.58636 0.96836 0.65947 1.00000
  Ga7 Ga 0.41364 0.46836 0.84053 1.00000
  Ga8 Ga 0.91364 0.03164 0.15947 1.00000
  Ga9 Ga 0.34053 0.08636 0.53164 1.00000
  Ga10 Ga 0.65947 0.58636 0.96836 1.00000
  Ga11 Ga 0.84053 0.41364 0.46836 1.00000
  Ga12 Ga 0.15947 0.91364 0.03164 1.00000
  Ga13 Ga 0.59053 0.28164 0.66364 1.00000
  Ga14 Ga 0.90947 0.71836 0.16364 1.00000
  Ga15 Ga 0.09053 0.21836 0.33636 1.00000
  Ga16 Ga 0.40947 0.78164 0.83636 1.00000
  Ga17 Ga 0.78164 0.83636 0.40947 1.00000
  Ga18 Ga 0.21836 0.33636 0.09053 1.00000
  Ga19 Ga 0.71836 0.16364 0.90947 1.00000
  Ga20 Ga 0.28164 0.66364 0.59053 1.00000
  Ga21 Ga 0.33636 0.09053 0.21836 1.00000
  Ga22 Ga 0.83636 0.40947 0.78164 1.00000
  Ga23 Ga 0.66364 0.59053 0.28164 1.00000
  Ga24 Ga 0.16364 0.90947 0.71836 1.00000
  Ga25 Ga 0.12500 0.44499 0.80501 1.00000
  Ga26 Ga 0.37500 0.55501 0.30501 1.00000
  Ga27 Ga 0.87500 0.94499 0.69499 1.00000
  Ga28 Ga 0.62500 0.05501 0.19499 1.00000
  Ga29 Ga 0.80501 0.12500 0.44499 1.00000
  Ga30 Ga 0.30501 0.37500 0.55501 1.00000
  Ga31 Ga 0.69499 0.87500 0.94499 1.00000
  Ga32 Ga 0.19499 0.62500 0.05501 1.00000
  Ga33 Ga 0.44499 0.80501 0.12500 1.00000
  Ga34 Ga 0.55501 0.30501 0.37500 1.00000
  Ga35 Ga 0.94499 0.69499 0.87500 1.00000
  Ga36 Ga 0.05501 0.19499 0.62500 1.00000
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