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TbAl4

Alexandria ALEX

Alex-ID: agm003207257 · Space group: Imma (#74)

Basic Information

Formula
TbAl4
Alex-ID
agm003207257
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
191.64
ų
Cell a
7.8674
Å
Cell b
7.8674
Å
Cell c
7.8674
Å
α angle
147.19
°
β angle
132.91
°
γ angle
58.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl4
Al
8.00 · 80.0%
Tb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.3438
eV/atom
Corrected total energy
-42.6665
eV
Raw total energy
-42.6665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

TbAl3 Al

Computed at

2021-12-03 17:17:27.541535

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: agm003207257).

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 agm003207257
data_agm003207257
_cell_length_a     7.86741
_cell_length_b     7.86741
_cell_length_c     7.86741
_cell_angle_alpha  147.19357
_cell_angle_beta   132.91149
_cell_angle_gamma  58.57558
_cell_volume       191.63980
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.36283 0.11283 0.25000 1.00000
  Al4 Al 0.63717 0.88717 0.75000 1.00000
  Al5 Al 0.66196 0.69804 0.96392 1.00000
  Al6 Al 0.23413 0.69804 0.53608 1.00000
  Al7 Al 0.76587 0.30196 0.46392 1.00000
  Al8 Al 0.33804 0.30196 0.03608 1.00000
  Tb1 Tb 0.13748 0.88748 0.25000 1.00000
  Tb2 Tb 0.86252 0.11252 0.75000 1.00000
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