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CaLa3In4

Alexandria ALEX

Alex-ID: agm019780798 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaLa3In4
Alex-ID
agm019780798
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.58
ų
Cell a
9.7255
Å
Cell b
9.7255
Å
Cell c
9.7255
Å
α angle
33.13
°
β angle
33.13
°
γ angle
33.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3In4
Ca
1.00 · 12.5%
La
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.4912
eV/atom
Corrected total energy
-31.7926
eV
Raw total energy
-31.7926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

CaLa2In3 LaIn

Computed at

2024-12-30 23:31:11

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: agm019780798).

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 agm019780798
data_agm019780798
_cell_length_a     9.72555
_cell_length_b     9.72555
_cell_length_c     9.72555
_cell_angle_alpha  33.12976
_cell_angle_beta   33.12976
_cell_angle_gamma  33.12976
_cell_volume       244.57988
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.25387 0.25387 0.25387 1.00000
  La3 La 0.74613 0.74613 0.74613 1.00000
  In1 In 0.87497 0.87497 0.87497 1.00000
  In2 In 0.62461 0.62461 0.62461 1.00000
  In3 In 0.12503 0.12503 0.12503 1.00000
  In4 In 0.37539 0.37539 0.37539 1.00000
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