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LiCa2AcIn2

Alexandria ALEX

Alex-ID: agm004758331 · Space group: I4/mmm (#139)

Basic Information

Formula
LiCa2AcIn2
Alex-ID
agm004758331
Elements
4
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.79
ų
Cell a
4.8473
Å
Cell b
4.8473
Å
Cell c
9.6834
Å
α angle
104.49
°
β angle
104.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2AcIn2
Li
1.00 · 16.7%
Ca
2.00 · 33.3%
Ac
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4207
eV/atom
Formation energy
0.0682
eV/atom
Corrected total energy
-15.1567
eV
Raw total energy
-15.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9279
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D2_298_spg139

Decomposition

LiCaIn CaAcIn

Computed at

2022-07-11 08:04:04.861552

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: agm004758331).

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 agm004758331
data_agm004758331
_cell_length_a     4.84729
_cell_length_b     4.84729
_cell_length_c     9.68338
_cell_angle_alpha  104.49461
_cell_angle_beta   104.49461
_cell_angle_gamma  90.00000
_cell_volume       212.79267
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  In1 In 0.86648 0.86648 0.73296 1.00000
  In2 In 0.13352 0.13352 0.26704 1.00000
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