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LaTh2In3

Alexandria ALEX

Alex-ID: agm035696142 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaTh2In3
Alex-ID
agm035696142
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
348.18
ų
Cell a
7.8819
Å
Cell b
7.8819
Å
Cell c
9.3070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh2In3
La
2.00 · 16.7%
Th
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.3367
eV/atom
Corrected total energy
-60.2022
eV
Raw total energy
-60.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.1199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

ThIn La3In5 Th3In

Computed at

2025-04-14 01:44:49

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: agm035696142).

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 agm035696142
data_agm035696142
_cell_length_a     7.88189
_cell_length_b     7.88189
_cell_length_c     9.30705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.97377
_cell_volume       348.17676
_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 0.33388 0.66612 0.50000 1.00000
  La2 La 0.66612 0.33388 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.33239 0.66761 0.00000 1.00000
  Th4 Th 0.66761 0.33239 0.00000 1.00000
  In1 In 0.83513 0.16487 0.24833 1.00000
  In2 In 0.50000 0.50000 0.75144 1.00000
  In3 In 0.16487 0.83513 0.75167 1.00000
  In4 In 0.83513 0.16487 0.75167 1.00000
  In5 In 0.16487 0.83513 0.24833 1.00000
  In6 In 0.50000 0.50000 0.24856 1.00000
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