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LiCa2Sb

Alexandria ALEX

Alex-ID: agm002846239 · Space group: I-42d (#122)

Basic Information

Formula
LiCa2Sb
Alex-ID
agm002846239
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
264.62
ų
Cell a
4.9659
Å
Cell b
4.9659
Å
Cell c
11.2905
Å
α angle
77.30
°
β angle
77.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Sb
Sb
2.00 · 25.0%
Ca
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5603
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-21.2608
eV
Raw total energy
-21.2608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0818
eV
DOS at Fermi level
4.6124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

LiCaSb Ca

Computed at

2016-11-01 04:51:28

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: agm002846239).

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 agm002846239
data_agm002846239
_cell_length_a     4.96590
_cell_length_b     4.96590
_cell_length_c     11.29045
_cell_angle_alpha  77.29590
_cell_angle_beta   77.29590
_cell_angle_gamma  90.00000
_cell_volume       264.61699
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.64264 0.12500 0.25000 1.00000
  Ca2 Ca 0.10736 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.35736 0.75000 1.00000
  Ca4 Ca 0.87500 0.89264 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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