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TbBeAl3

Alexandria ALEX

Alex-ID: agm005808872 · Space group: I4mm (#107)

Basic Information

Formula
TbBeAl3
Alex-ID
agm005808872
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
88.10
ų
Cell a
4.0591
Å
Cell b
4.0589
Å
Cell c
6.0654
Å
α angle
70.50
°
β angle
70.50
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBeAl3
Tb
1.00 · 20.0%
Be
1.00 · 20.0%
Al
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.3188
eV/atom
Corrected total energy
-21.1891
eV
Raw total energy
-21.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
1.4907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

TbAl3 TbBe13 Al

Computed at

2023-07-02 22:33:11.374514

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: agm005808872).

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 agm005808872
data_agm005808872
_cell_length_a     4.05911
_cell_length_b     4.05886
_cell_length_c     6.06540
_cell_angle_alpha  70.49704
_cell_angle_beta   70.50207
_cell_angle_gamma  89.96169
_cell_volume       88.10165
_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 0.40663 0.21023 0.89215 1.00000
  Be1 Be 0.01655 0.81973 0.67234 1.00000
  Al1 Al 0.64091 0.94526 0.42272 1.00000
  Al2 Al 0.14169 0.44433 0.42270 1.00000
  Al3 Al 0.80198 0.60564 0.10123 1.00000
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