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Ca2LaIn3

Alexandria ALEX

Alex-ID: agm017696798 · Space group: Imma (#74)

Basic Information

Formula
Ca2LaIn3
Alex-ID
agm017696798
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
354.79
ų
Cell a
9.5842
Å
Cell b
9.5842
Å
Cell c
9.5842
Å
α angle
146.77
°
β angle
132.10
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaIn3
Ca
4.00 · 33.3%
La
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.4710
eV/atom
Corrected total energy
-40.1335
eV
Raw total energy
-40.1335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
5.7223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CaLa2In3 Ca5LaIn6

Computed at

2025-04-15 04:33:51

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: agm017696798).

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 agm017696798
data_agm017696798
_cell_length_a     9.58420
_cell_length_b     9.58420
_cell_length_c     9.58420
_cell_angle_alpha  146.77160
_cell_angle_beta   132.09944
_cell_angle_gamma  59.54163
_cell_volume       354.79366
_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 0.91515 0.16515 0.75000 1.00000
  Ca2 Ca 0.25059 0.50059 0.75000 1.00000
  Ca3 Ca 0.08485 0.83485 0.25000 1.00000
  Ca4 Ca 0.74941 0.49941 0.25000 1.00000
  La1 La 0.58462 0.83462 0.75000 1.00000
  La2 La 0.41538 0.16538 0.25000 1.00000
  In1 In 0.67932 0.66599 0.01333 1.00000
  In2 In 0.84735 0.33401 0.51333 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.32068 0.33401 0.98667 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.15265 0.66599 0.48667 1.00000
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