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Tb3(Ga2Au)2

Alexandria ALEX

Alex-ID: agm005609946 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(Ga2Au)2
Alex-ID
agm005609946
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.33
ų
Cell a
4.5241
Å
Cell b
5.8155
Å
Cell c
8.4365
Å
α angle
70.53
°
β angle
74.45
°
γ angle
67.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Ga2Au)2
Tb
3.00 · 33.3%
Ga
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.7578
eV/atom
Corrected total energy
-39.3888
eV
Raw total energy
-39.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

TbGa2 TbGaAu

Computed at

2023-06-27 01:41:49.061030

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: agm005609946).

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 agm005609946
data_agm005609946
_cell_length_a     4.52409
_cell_length_b     5.81547
_cell_length_c     8.43653
_cell_angle_alpha  70.53207
_cell_angle_beta   74.44729
_cell_angle_gamma  67.10961
_cell_volume       190.32610
_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 0.32646 0.69143 0.65565 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.67354 0.30857 0.34435 1.00000
  Ga1 Ga 0.25833 0.40756 0.07579 1.00000
  Ga2 Ga 0.74167 0.59244 0.92421 1.00000
  Ga3 Ga 0.02564 0.31230 0.63642 1.00000
  Ga4 Ga 0.97436 0.68770 0.36358 1.00000
  Au1 Au 0.39799 0.93271 0.27132 1.00000
  Au2 Au 0.60201 0.06729 0.72868 1.00000
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