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LiCa2AlSn2

Alexandria ALEX

Alex-ID: agm050709592 · Space group: Ibam (#72)

Basic Information

Formula
LiCa2AlSn2
Alex-ID
agm050709592
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
307.28
ų
Cell a
8.6941
Å
Cell b
8.6941
Å
Cell c
8.6941
Å
α angle
136.21
°
β angle
136.81
°
γ angle
63.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2AlSn2
Li
2.00 · 16.7%
Ca
4.00 · 33.3%
Al
2.00 · 16.7%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5233
eV/atom
Corrected total energy
-41.6181
eV
Raw total energy
-41.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0600
eV
DOS at Fermi level
2.5932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

LiCa2AlSn2

Computed at

2024-11-07 21:35:38.975803

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: agm050709592).

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 agm050709592
data_agm050709592
_cell_length_a     8.69413
_cell_length_b     8.69413
_cell_length_c     8.69413
_cell_angle_alpha  136.21480
_cell_angle_beta   136.80797
_cell_angle_gamma  63.19196
_cell_volume       307.27795
_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 0.25000 0.25000 1.00000
  Li2 Li 0.00000 0.75000 0.75000 1.00000
  Ca1 Ca 0.58820 0.83732 0.75089 1.00000
  Ca2 Ca 0.41180 0.16268 0.24911 1.00000
  Ca3 Ca 0.91357 0.66268 0.25089 1.00000
  Ca4 Ca 0.08643 0.33732 0.74911 1.00000
  Al1 Al 0.50000 0.25000 0.75000 1.00000
  Al2 Al 0.50000 0.75000 0.25000 1.00000
  Sn1 Sn 0.13821 0.88435 0.25386 1.00000
  Sn2 Sn 0.63050 0.38435 0.24614 1.00000
  Sn3 Sn 0.36950 0.61565 0.75386 1.00000
  Sn4 Sn 0.86179 0.11565 0.74614 1.00000
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