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Tb3Ho3Al4

Alexandria ALEX

Alex-ID: agm008648263 · Space group: Amm2 (#38)

Basic Information

Formula
Tb3Ho3Al4
Alex-ID
agm008648263
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
265.84
ų
Cell a
7.7973
Å
Cell b
7.7973
Å
Cell c
4.3726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho3Al4
Tb
3.00 · 30.0%
Ho
3.00 · 30.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.3033
eV/atom
Corrected total energy
-45.6476
eV
Raw total energy
-45.6476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.9713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_15_spg38

Decomposition

TbHoAl Ho2Al TbAl

Computed at

2024-05-09 09:13:48.277933

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: agm008648263).

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 agm008648263
data_agm008648263
_cell_length_a     7.79727
_cell_length_b     7.79727
_cell_length_c     4.37258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.78590
_cell_volume       265.83927
_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 0.82587 0.17413 0.50000 1.00000
  Tb2 Tb 0.32506 0.32546 0.50000 1.00000
  Tb3 Tb 0.67454 0.67494 0.50000 1.00000
  Ho1 Ho 0.49975 0.99979 0.00000 1.00000
  Ho2 Ho 0.00021 0.50025 0.00000 1.00000
  Ho3 Ho 0.17473 0.82527 0.50000 1.00000
  Al1 Al 0.61921 0.38079 0.00000 1.00000
  Al2 Al 0.37942 0.62058 0.00000 1.00000
  Al3 Al 0.88146 0.88025 0.00000 1.00000
  Al4 Al 0.11975 0.11854 0.00000 1.00000
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