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Tb8AlGa4

Alexandria ALEX

Alex-ID: agm097802333 · Space group: Pm (#6)

Basic Information

Formula
Tb8AlGa4
Alex-ID
agm097802333
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
342.65
ų
Cell a
4.4056
Å
Cell b
9.1744
Å
Cell c
9.6356
Å
α angle
61.62
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8AlGa4
Tb
8.00 · 61.5%
Al
1.00 · 7.7%
Ga
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-57.3930
eV
Raw total energy
-57.3930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.4828
Total magnetisation
-0.0052
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Tb2Al Tb3Ga2

Computed at

2025-06-02 09:01:29

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: agm097802333).

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 agm097802333
data_agm097802333
_cell_length_a     4.40561
_cell_length_b     9.17445
_cell_length_c     9.63556
_cell_angle_alpha  61.61824
_cell_angle_beta   90.02211
_cell_angle_gamma  90.02385
_cell_volume       342.64729
_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 0.69206 0.18772 0.13522 1.00000
  Tb2 Tb 0.69238 0.63384 0.17973 1.00000
  Tb3 Tb 0.69211 0.61300 0.72548 1.00000
  Tb4 Tb 0.69255 0.27732 0.59552 1.00000
  Tb5 Tb 0.19162 0.85495 0.40827 1.00000
  Tb6 Tb 0.19219 0.28015 0.34029 1.00000
  Tb7 Tb 0.19228 0.30018 0.84228 1.00000
  Tb8 Tb 0.19212 0.89397 0.77485 1.00000
  Al1 Al 0.69239 0.00513 0.93039 1.00000
  Ga1 Ga 0.19260 0.92646 0.08586 1.00000
  Ga2 Ga 0.19275 0.51310 0.99733 1.00000
  Ga3 Ga 0.19300 0.51605 0.47397 1.00000
  Ga4 Ga 0.69194 0.99814 0.51081 1.00000
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