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Tb2HoAu2

Alexandria ALEX

Alex-ID: agm003405015 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb2HoAu2
Alex-ID
agm003405015
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
254.70
ų
Cell a
3.7958
Å
Cell b
8.1915
Å
Cell c
8.1915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoAu2
Tb
4.00 · 40.0%
Ho
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.6984
eV/atom
Corrected total energy
-47.7801
eV
Raw total energy
-47.7801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

TbHoAu TbAu

Computed at

2022-02-19 18:36:50.056381

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: agm003405015).

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 agm003405015
data_agm003405015
_cell_length_a     3.79578
_cell_length_b     8.19147
_cell_length_c     8.19147
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.69789
_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 0.16353 0.66353 1.00000
  Tb2 Tb 0.50000 0.66353 0.83647 1.00000
  Tb3 Tb 0.50000 0.83647 0.33647 1.00000
  Tb4 Tb 0.50000 0.33647 0.16353 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.36747 0.86747 1.00000
  Au2 Au 0.00000 0.86747 0.63253 1.00000
  Au3 Au 0.00000 0.63253 0.13253 1.00000
  Au4 Au 0.00000 0.13253 0.36747 1.00000
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