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Tb2Ho5Al4

Alexandria ALEX

Alex-ID: agm003364166 · Space group: Immm (#71)

Basic Information

Formula
Tb2Ho5Al4
Alex-ID
agm003364166
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.04
ų
Cell a
3.5987
Å
Cell b
12.6176
Å
Cell c
9.7913
Å
α angle
130.12
°
β angle
100.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Al4
Tb
2.00 · 18.2%
Ho
5.00 · 45.5%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5208
eV/atom
Formation energy
0.2057
eV/atom
Corrected total energy
-44.8771
eV
Raw total energy
-44.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_186_spg71

Decomposition

TbHoAl Ho2Al TbAl

Computed at

2022-02-04 22:48:23.158390

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: agm003364166).

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 agm003364166
data_agm003364166
_cell_length_a     3.59875
_cell_length_b     12.61758
_cell_length_c     9.79131
_cell_angle_alpha  130.11509
_cell_angle_beta   100.58957
_cell_angle_gamma  90.00000
_cell_volume       330.04464
_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 0.20430 0.20430 0.40860 1.00000
  Tb2 Tb 0.79570 0.79570 0.59140 1.00000
  Ho1 Ho 0.15638 0.47173 0.31276 1.00000
  Ho2 Ho 0.84362 0.52827 0.68724 1.00000
  Ho3 Ho 0.15638 0.84103 0.31276 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.84362 0.15897 0.68724 1.00000
  Al1 Al 0.59090 0.59090 0.18181 1.00000
  Al2 Al 1.00000 0.17408 1.00000 1.00000
  Al3 Al 0.40910 0.40910 0.81819 1.00000
  Al4 Al 0.00000 0.82592 0.00000 1.00000
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