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TbYAl2

Alexandria ALEX

Alex-ID: agm013486595 · Space group: Amm2 (#38)

Basic Information

Formula
TbYAl2
Alex-ID
agm013486595
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
99.63
ų
Cell a
6.1196
Å
Cell b
6.1196
Å
Cell c
4.4024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYAl2
Tb
1.00 · 25.0%
Y
1.00 · 25.0%
Al
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.4012
eV/atom
Corrected total energy
-20.1911
eV
Raw total energy
-20.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.7030
Total magnetisation
0.1590
μB

Additional Information

Prototype ID

ABC2_925_spg1

Decomposition

YAl TbAl

Computed at

2025-04-14 09:32:35

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: agm013486595).

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 agm013486595
data_agm013486595
_cell_length_a     6.11957
_cell_length_b     6.11957
_cell_length_c     4.40244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.82007
_cell_volume       99.63280
_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 0.73559 0.26441 0.50000 1.00000
  Y1 Y 0.43374 0.56626 0.00000 1.00000
  Al1 Al 0.15198 0.84802 0.00000 1.00000
  Al2 Al 0.01637 0.98363 0.50000 1.00000
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