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HEAS Data Platform · Materials Science Database

La2Th8O19

Alexandria ALEX

Alex-ID: agm005236301 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
La2Th8O19
Alex-ID
agm005236301
Elements
3
Sites
29
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
448.15
ų
Cell a
3.9793
Å
Cell b
3.9794
Å
Cell c
28.3009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th8O19
La
2.00 · 6.9%
Th
8.00 · 27.6%
O
19.00 · 65.5%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-4.2628
eV/atom
Corrected total energy
-287.0606
eV
Raw total energy
-273.7171
eV

Electronic Structure

Indirect band gap
2.9810
eV
Direct band gap
3.0729
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B8C19_0_spg115

Decomposition

La2O3 ThO2

Computed at

2023-05-12 15:12:24.566432

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: agm005236301).

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 agm005236301
data_agm005236301
_cell_length_a     3.97926
_cell_length_b     3.97943
_cell_length_c     28.30088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.14939
_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 0.00000 0.00713 1.00000
  La2 La 0.50000 0.50000 0.89285 1.00000
  Th1 Th 0.00000 0.00000 0.79732 1.00000
  Th2 Th 0.50000 0.50000 0.69804 1.00000
  Th3 Th 0.00000 0.00000 0.59875 1.00000
  Th4 Th 0.50000 0.50000 0.49958 1.00000
  Th5 Th 0.00000 0.00000 0.40044 1.00000
  Th6 Th 0.50000 0.50000 0.30125 1.00000
  Th7 Th 0.00000 0.00000 0.20196 1.00000
  Th8 Th 0.50000 0.50000 0.10267 1.00000
  O1 O 0.00000 0.50000 0.74955 1.00000
  O2 O 0.50000 0.00000 0.64747 1.00000
  O3 O 0.00000 0.50000 0.54954 1.00000
  O4 O 0.50000 0.00000 0.45001 1.00000
  O5 O 0.00000 0.50000 0.35046 1.00000
  O6 O 0.50000 0.00000 0.25254 1.00000
  O7 O 0.00000 0.50000 0.15042 1.00000
  O8 O 0.50000 0.00000 0.05718 1.00000
  O9 O 0.50000 0.00000 0.15440 1.00000
  O10 O 0.00000 0.50000 0.04878 1.00000
  O11 O 0.50000 0.00000 0.95000 1.00000
  O12 O 0.50000 0.00000 0.84284 1.00000
  O13 O 0.00000 0.50000 0.85118 1.00000
  O14 O 0.50000 0.00000 0.74562 1.00000
  O15 O 0.00000 0.50000 0.64928 1.00000
  O16 O 0.50000 0.00000 0.54887 1.00000
  O17 O 0.00000 0.50000 0.45000 1.00000
  O18 O 0.50000 0.00000 0.35115 1.00000
  O19 O 0.00000 0.50000 0.25071 1.00000
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