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La2Th5

Alexandria ALEX

Alex-ID: agm007809879 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Th5
Alex-ID
agm007809879
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.56
ų
Cell a
18.2429
Å
Cell b
18.2429
Å
Cell c
18.2429
Å
α angle
168.71
°
β angle
168.71
°
γ angle
15.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th5
La
2.00 · 28.6%
Th
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
0.0122
eV/atom
Corrected total energy
-46.8816
eV
Raw total energy
-46.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.6131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

LaTh4 La

Computed at

2025-04-22 18:14:43

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: agm007809879).

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 agm007809879
data_agm007809879
_cell_length_a     18.24294
_cell_length_b     18.24294
_cell_length_c     18.24294
_cell_angle_alpha  168.71315
_cell_angle_beta   168.71315
_cell_angle_gamma  15.98804
_cell_volume       232.56200
_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 0.29120 0.29120 0.00000 1.00000
  La2 La 0.70880 0.70880 1.00000 1.00000
  Th1 Th 0.13827 0.13827 0.00000 1.00000
  Th2 Th 0.56958 0.56958 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.43042 0.43042 0.00000 1.00000
  Th5 Th 0.86173 0.86173 1.00000 1.00000
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