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La2Th2In3

Alexandria ALEX

Alex-ID: agm005562467 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2Th2In3
Alex-ID
agm005562467
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.47
ų
Cell a
12.6432
Å
Cell b
12.6432
Å
Cell c
3.5523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th2In3
La
2.00 · 28.6%
Th
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-0.2228
eV/atom
Corrected total energy
-34.5681
eV
Raw total energy
-34.5681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_150_spg65

Decomposition

La3In5 Th3In LaIn

Computed at

2023-06-13 09:28:50.841208

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: agm005562467).

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 agm005562467
data_agm005562467
_cell_length_a     12.64318
_cell_length_b     12.64318
_cell_length_c     3.55229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.13563
_cell_volume       211.46744
_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 0.42916 0.57084 0.50000 1.00000
  La2 La 0.57084 0.42916 0.50000 1.00000
  Th1 Th 0.29365 0.70635 0.50000 1.00000
  Th2 Th 0.70635 0.29365 0.50000 1.00000
  In1 In 0.14704 0.85296 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.85296 0.14704 0.00000 1.00000
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