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TbAl2

Alexandria ALEX

Alex-ID: agm010215852 · Space group: Cmcm (#63)

Basic Information

Formula
TbAl2
Alex-ID
agm010215852
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
128.50
ų
Cell a
6.0321
Å
Cell b
6.0321
Å
Cell c
4.5641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2
Tb
2.00 · 33.3%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2524
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-25.8759
eV
Raw total energy
-25.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_166_spg140

Decomposition

TbAl2

Computed at

2024-06-24 11:54:58.097238

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: agm010215852).

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 agm010215852
data_agm010215852
_cell_length_a     6.03209
_cell_length_b     6.03209
_cell_length_c     4.56411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.30637
_cell_volume       128.49990
_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 0.23769 0.23769 0.25000 1.00000
  Tb2 Tb 0.76231 0.76231 0.75000 1.00000
  Al1 Al 0.47020 0.86070 0.25000 1.00000
  Al2 Al 0.52980 0.13930 0.75000 1.00000
  Al3 Al 0.86070 0.47020 0.25000 1.00000
  Al4 Al 0.13930 0.52980 0.75000 1.00000
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