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LaTbAu6

Alexandria ALEX

Alex-ID: agm005828005 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTbAu6
Alex-ID
agm005828005
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.37
ų
Cell a
4.7274
Å
Cell b
4.9722
Å
Cell c
8.7909
Å
α angle
87.09
°
β angle
74.40
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbAu6
La
1.00 · 12.5%
Tb
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.6607
eV/atom
Corrected total energy
-34.5093
eV
Raw total energy
-34.5093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
2.6429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_40_spg166

Decomposition

TbAu2 TbAu3 La14Au51

Computed at

2023-07-24 22:54:56.225812

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: agm005828005).

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 agm005828005
data_agm005828005
_cell_length_a     4.72743
_cell_length_b     4.97217
_cell_length_c     8.79088
_cell_angle_alpha  87.09339
_cell_angle_beta   74.40215
_cell_angle_gamma  61.61545
_cell_volume       174.37084
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.23531 0.87859 0.65079 1.00000
  Au2 Au 0.49627 0.24572 0.76176 1.00000
  Au3 Au 0.24717 0.37951 0.12614 1.00000
  Au4 Au 0.50373 0.75428 0.23824 1.00000
  Au5 Au 0.76469 0.12141 0.34921 1.00000
  Au6 Au 0.75283 0.62049 0.87386 1.00000
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