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La(InC)3

Alexandria ALEX

Alex-ID: agm012845692 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
La(InC)3
Alex-ID
agm012845692
Elements
3
Sites
28
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
489.50
ų
Cell a
9.7921
Å
Cell b
9.7921
Å
Cell c
5.1050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(InC)3
La
4.00 · 14.3%
In
12.00 · 42.9%
C
12.00 · 42.9%

Energy & Stability

Energy above hull
1.0849
eV/atom
Formation energy
0.8193
eV/atom
Corrected total energy
-140.6923
eV
Raw total energy
-140.6922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_762_spg58

Decomposition

LaIn3 C

Computed at

2024-06-29 05:13:49.709927

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: agm012845692).

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 agm012845692
data_agm012845692
_cell_length_a     9.79210
_cell_length_b     9.79210
_cell_length_c     5.10502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.49673
_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 0.13731 0.13731 0.00000 1.00000
  La2 La 0.36269 0.63731 0.50000 1.00000
  La3 La 0.63731 0.36269 0.50000 1.00000
  La4 La 0.86269 0.86269 0.00000 1.00000
  In1 In 0.10341 0.62945 0.00000 1.00000
  In2 In 0.12945 0.39659 0.50000 1.00000
  In3 In 0.12427 0.87573 0.50000 1.00000
  In4 In 0.37573 0.37573 0.00000 1.00000
  In5 In 0.37055 0.89659 0.00000 1.00000
  In6 In 0.39659 0.12945 0.50000 1.00000
  In7 In 0.60341 0.87055 0.50000 1.00000
  In8 In 0.62945 0.10341 0.00000 1.00000
  In9 In 0.62427 0.62427 0.00000 1.00000
  In10 In 0.87573 0.12427 0.50000 1.00000
  In11 In 0.87055 0.60341 0.50000 1.00000
  In12 In 0.89659 0.37055 0.00000 1.00000
  C1 C 0.13369 0.86631 0.00000 1.00000
  C2 C 0.14106 0.39808 0.00000 1.00000
  C3 C 0.10192 0.64106 0.50000 1.00000
  C4 C 0.39808 0.14106 0.00000 1.00000
  C5 C 0.35894 0.89808 0.50000 1.00000
  C6 C 0.36631 0.36631 0.50000 1.00000
  C7 C 0.63369 0.63369 0.50000 1.00000
  C8 C 0.64106 0.10192 0.50000 1.00000
  C9 C 0.60192 0.85894 0.00000 1.00000
  C10 C 0.89808 0.35894 0.50000 1.00000
  C11 C 0.85894 0.60192 0.00000 1.00000
  C12 C 0.86631 0.13369 0.00000 1.00000
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