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La6ThIn5

Alexandria ALEX

Alex-ID: agm006115686 · Space group: Immm (#71)

Basic Information

Formula
La6ThIn5
Alex-ID
agm006115686
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.03
ų
Cell a
5.6401
Å
Cell b
7.8928
Å
Cell c
9.8186
Å
α angle
113.70
°
β angle
106.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6ThIn5
In
5.00 · 41.7%
Th
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.3501
eV/atom
Corrected total energy
-55.0366
eV
Raw total energy
-55.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.1786
Total magnetisation
3.3691
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

La5In3 Th LaIn

Computed at

2023-08-28 04:37:19.624050

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: agm006115686).

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 agm006115686
data_agm006115686
_cell_length_a     5.64013
_cell_length_b     7.89281
_cell_length_c     9.81862
_cell_angle_alpha  113.69952
_cell_angle_beta   106.69215
_cell_angle_gamma  89.99809
_cell_volume       380.03059
_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
  In1 In 0.65284 0.15284 0.30569 1.00000
  In2 In 0.33197 0.33197 0.66394 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66803 0.66803 0.33606 1.00000
  In5 In 0.34716 0.84716 0.69431 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  La1 La 0.82773 0.57135 0.65545 1.00000
  La2 La 0.82773 0.08410 0.65545 1.00000
  La3 La 0.50001 0.73248 0.00000 1.00000
  La4 La 0.49999 0.26752 1.00000 1.00000
  La5 La 0.17227 0.91590 0.34455 1.00000
  La6 La 0.17227 0.42865 0.34455 1.00000
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