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LaThAu4

Alexandria ALEX

Alex-ID: agm015823934 · Space group: Immm (#71)

Basic Information

Formula
LaThAu4
Alex-ID
agm015823934
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.61
ų
Cell a
5.9973
Å
Cell b
5.9973
Å
Cell c
5.9973
Å
α angle
133.18
°
β angle
106.75
°
γ angle
91.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaThAu4
La
1.00 · 16.7%
Th
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.7537
eV/atom
Corrected total energy
-29.9814
eV
Raw total energy
-29.9814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_315_spg82

Decomposition

LaThAu4

Computed at

2024-10-14 05:32:28.304354

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: agm015823934).

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 agm015823934
data_agm015823934
_cell_length_a     5.99735
_cell_length_b     5.99735
_cell_length_c     5.99735
_cell_angle_alpha  133.18368
_cell_angle_beta   106.74516
_cell_angle_gamma  91.57842
_cell_volume       142.60749
_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
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.42833 0.16587 0.26246 1.00000
  Au2 Au 0.09660 0.83413 0.26246 1.00000
  Au3 Au 0.57167 0.83413 0.73754 1.00000
  Au4 Au 0.90340 0.16587 0.73754 1.00000
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