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La2Th3In2

Alexandria ALEX

Alex-ID: agm009653205 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Th3In2
Alex-ID
agm009653205
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.34
ų
Cell a
6.0697
Å
Cell b
6.0697
Å
Cell c
10.5601
Å
α angle
85.64
°
β angle
85.64
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th3In2
La
2.00 · 28.6%
Th
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
-0.0721
eV/atom
Corrected total energy
-38.1660
eV
Raw total energy
-38.1660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
9.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_243_spg12

Decomposition

Th LaIn

Computed at

2024-07-10 02:55:21.061577

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: agm009653205).

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 agm009653205
data_agm009653205
_cell_length_a     6.06974
_cell_length_b     6.06974
_cell_length_c     10.56010
_cell_angle_alpha  85.63741
_cell_angle_beta   85.63741
_cell_angle_gamma  33.72782
_cell_volume       215.33723
_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 0.42481 0.42481 0.28134 1.00000
  La2 La 0.57519 0.57519 0.71866 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.85014 0.85014 0.58468 1.00000
  Th3 Th 0.14986 0.14986 0.41532 1.00000
  In1 In 0.71331 0.71331 0.13326 1.00000
  In2 In 0.28669 0.28669 0.86674 1.00000
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