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Li2CaOs

Alexandria ALEX

Alex-ID: agm002847331 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Li2CaOs
Alex-ID
agm002847331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
160.25
ų
Cell a
4.0817
Å
Cell b
4.0817
Å
Cell c
10.0425
Å
α angle
78.27
°
β angle
78.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaOs
Ca
2.00 · 25.0%
Os
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7039
eV/atom
Formation energy
0.6949
eV/atom
Corrected total energy
-28.5599
eV
Raw total energy
-28.5599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Li2Ca Os

Computed at

2017-01-05 20:49:58

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: agm002847331).

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 agm002847331
data_agm002847331
_cell_length_a     4.08167
_cell_length_b     4.08167
_cell_length_c     10.04249
_cell_angle_alpha  78.27469
_cell_angle_beta   78.27469
_cell_angle_gamma  90.00000
_cell_volume       160.24954
_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
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.69997 0.12500 0.25000 1.00000
  Li2 Li 0.05003 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.30003 0.75000 1.00000
  Li4 Li 0.87500 0.94997 0.75000 1.00000
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