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La5TbAu6

Alexandria ALEX

Alex-ID: agm006106535 · Space group: Immm (#71)

Basic Information

Formula
La5TbAu6
Alex-ID
agm006106535
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
317.13
ų
Cell a
5.3095
Å
Cell b
7.4826
Å
Cell c
9.2104
Å
α angle
66.03
°
β angle
73.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TbAu6
Au
6.00 · 50.0%
Tb
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.7878
eV/atom
Corrected total energy
-58.3875
eV
Raw total energy
-58.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
10.3446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TbAu LaAu

Computed at

2023-08-29 20:00:06.977790

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: agm006106535).

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 agm006106535
data_agm006106535
_cell_length_a     5.30950
_cell_length_b     7.48257
_cell_length_c     9.21039
_cell_angle_alpha  66.02953
_cell_angle_beta   73.16970
_cell_angle_gamma  89.99894
_cell_volume       317.12979
_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
  Au1 Au 0.83993 0.60200 0.31959 1.00000
  Au2 Au 0.83991 0.07834 0.31957 1.00000
  Au3 Au 0.49997 0.77299 0.00001 1.00000
  Au4 Au 0.50003 0.22701 0.99999 1.00000
  Au5 Au 0.16009 0.92166 0.68043 1.00000
  Au6 Au 0.16007 0.39800 0.68041 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  La1 La 0.67074 0.17055 0.65893 1.00000
  La2 La 0.33532 0.33546 0.32901 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66468 0.66454 0.67099 1.00000
  La5 La 0.32926 0.82945 0.34107 1.00000
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