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TbHoAu4

Alexandria ALEX

Alex-ID: agm070354565 · Space group: P4/mmm (#123)

Basic Information

Formula
TbHoAu4
Alex-ID
agm070354565
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.61
ų
Cell a
3.7489
Å
Cell b
3.7489
Å
Cell c
9.0801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoAu4
Tb
1.00 · 16.7%
Ho
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8641
eV/atom
Corrected total energy
-27.5052
eV
Raw total energy
-27.5052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
1.2117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_182_spg123

Decomposition

TbHoAu4

Computed at

2024-08-05 03:15:08.433733

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: agm070354565).

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 agm070354565
data_agm070354565
_cell_length_a     3.74890
_cell_length_b     3.74890
_cell_length_c     9.08013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.61436
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.83377 1.00000
  Au2 Au 0.00000 0.00000 0.16623 1.00000
  Au3 Au 0.50000 0.50000 0.66339 1.00000
  Au4 Au 0.50000 0.50000 0.33661 1.00000
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