Navigation

HEAS Data Platform · Materials Science Database

Tb2Ga4Si2Au3

Alexandria ALEX

Alex-ID: agm024731117 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Ga4Si2Au3
Alex-ID
agm024731117
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.40
ų
Cell a
12.8147
Å
Cell b
12.8147
Å
Cell c
4.1371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga4Si2Au3
Tb
2.00 · 18.2%
Ga
4.00 · 36.4%
Si
2.00 · 18.2%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.5368
eV/atom
Corrected total energy
-47.9652
eV
Raw total energy
-47.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_10_spg65

Decomposition

Tb2Ga5Au3 Tb3(Si2Au)2 Tb2Si3Au Ga2Au

Computed at

2024-12-12 02:12:47

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: agm024731117).

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 agm024731117
data_agm024731117
_cell_length_a     12.81472
_cell_length_b     12.81472
_cell_length_c     4.13711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.33719
_cell_volume       217.40153
_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 0.81512 0.18488 0.00000 1.00000
  Tb2 Tb 0.18488 0.81512 0.00000 1.00000
  Ga1 Ga 0.56614 0.43386 0.00000 1.00000
  Ga2 Ga 0.43386 0.56614 0.00000 1.00000
  Ga3 Ga 0.93376 0.06624 0.50000 1.00000
  Ga4 Ga 0.06624 0.93376 0.50000 1.00000
  Si1 Si 0.72655 0.27345 0.50000 1.00000
  Si2 Si 0.27345 0.72655 0.50000 1.00000
  Au1 Au 0.63085 0.36915 0.50000 1.00000
  Au2 Au 0.36915 0.63085 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
Get direct link