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La5ThAu4

Alexandria ALEX

Alex-ID: agm006118967 · Space group: P4/mmm (#123)

Basic Information

Formula
La5ThAu4
Alex-ID
agm006118967
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
282.84
ų
Cell a
3.7589
Å
Cell b
3.7589
Å
Cell c
20.0183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5ThAu4
La
5.00 · 50.0%
Th
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.6194
eV/atom
Corrected total energy
-51.3627
eV
Raw total energy
-51.3627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

LaTh4 La7Au3 LaAu

Computed at

2023-10-11 06:10:13

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: agm006118967).

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 agm006118967
data_agm006118967
_cell_length_a     3.75889
_cell_length_b     3.75889
_cell_length_c     20.01833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.84456
_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 0.50000 0.50000 0.11977 1.00000
  La2 La 0.50000 0.50000 0.30905 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.69095 1.00000
  La5 La 0.50000 0.50000 0.88023 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.21570 1.00000
  Au2 Au 0.00000 0.00000 0.40482 1.00000
  Au3 Au 0.00000 0.00000 0.59518 1.00000
  Au4 Au 0.00000 0.00000 0.78430 1.00000
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