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CaLa3In4

Alexandria ALEX

Alex-ID: agm017177822 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaLa3In4
Alex-ID
agm017177822
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.84
ų
Cell a
5.5183
Å
Cell b
5.5183
Å
Cell c
8.8735
Å
α angle
71.96
°
β angle
108.04
°
γ angle
89.83
°

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
0.0043
eV/atom
Formation energy
-0.4938
eV/atom
Corrected total energy
-31.8130
eV
Raw total energy
-31.8130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

CaLa2In3 LaIn

Computed at

2024-12-16 06:35:31

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: agm017177822).

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 agm017177822
data_agm017177822
_cell_length_a     5.51828
_cell_length_b     5.51828
_cell_length_c     8.87349
_cell_angle_alpha  71.96261
_cell_angle_beta   108.03739
_cell_angle_gamma  89.83352
_cell_volume       242.84144
_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 0.50000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.74478 0.25522 0.48937 1.00000
  La3 La 0.25522 0.74478 0.51063 1.00000
  In1 In 0.37816 0.12208 0.75586 1.00000
  In2 In 0.62184 0.87792 0.24414 1.00000
  In3 In 0.12208 0.37816 0.24414 1.00000
  In4 In 0.87792 0.62184 0.75586 1.00000
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