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La5Th

Alexandria ALEX

Alex-ID: agm010170095 · Space group: C2/m (#12)

Basic Information

Formula
La5Th
Alex-ID
agm010170095
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.10
ų
Cell a
6.3828
Å
Cell b
6.3828
Å
Cell c
10.5323
Å
α angle
65.83
°
β angle
114.17
°
γ angle
146.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Th
La
5.00 · 83.3%
Th
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-31.9337
eV
Raw total energy
-31.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

LaTh4 La

Computed at

2025-04-16 15:21:40

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: agm010170095).

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 agm010170095
data_agm010170095
_cell_length_a     6.38281
_cell_length_b     6.38281
_cell_length_c     10.53225
_cell_angle_alpha  65.82873
_cell_angle_beta   114.17127
_cell_angle_gamma  146.67813
_cell_volume       213.10021
_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 0.66439 0.33561 0.84079 1.00000
  La2 La 0.33981 0.66019 0.68011 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.66019 0.33981 0.31989 1.00000
  La5 La 0.33561 0.66439 0.15921 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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