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Tb(HoAl)4

Alexandria ALEX

Alex-ID: agm003595103 · Space group: P4_2/n (#86)

Basic Information

Formula
Tb(HoAl)4
Alex-ID
agm003595103
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
447.44
ų
Cell a
5.7369
Å
Cell b
8.8314
Å
Cell c
8.8314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoAl)4
Tb
2.00 · 11.1%
Ho
8.00 · 44.4%
Al
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
-0.1523
eV/atom
Corrected total energy
-78.5988
eV
Raw total energy
-78.5988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
15.7411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_205_spg86

Decomposition

HoAl Ho2Al TbAl

Computed at

2022-04-04 14:25:49.670744

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: agm003595103).

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 agm003595103
data_agm003595103
_cell_length_a     5.73690
_cell_length_b     8.83137
_cell_length_c     8.83137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.43925
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.38962 0.42574 0.83578 1.00000
  Ho2 Ho 0.88962 0.66422 0.92574 1.00000
  Ho3 Ho 0.38962 0.57426 0.16422 1.00000
  Ho4 Ho 0.11038 0.07426 0.66422 1.00000
  Ho5 Ho 0.61038 0.83578 0.57426 1.00000
  Ho6 Ho 0.11038 0.92574 0.33578 1.00000
  Ho7 Ho 0.88962 0.33578 0.07426 1.00000
  Ho8 Ho 0.61038 0.16422 0.42574 1.00000
  Al1 Al 0.59380 0.90420 0.19534 1.00000
  Al2 Al 0.59380 0.09580 0.80466 1.00000
  Al3 Al 0.09380 0.69534 0.59580 1.00000
  Al4 Al 0.90620 0.40420 0.69534 1.00000
  Al5 Al 0.90620 0.59580 0.30466 1.00000
  Al6 Al 0.40620 0.19534 0.09580 1.00000
  Al7 Al 0.40620 0.80466 0.90420 1.00000
  Al8 Al 0.09380 0.30466 0.40420 1.00000
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