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LiSm2Ga5Co2

Alexandria ALEX

Alex-ID: agm005140790 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiSm2Ga5Co2
Alex-ID
agm005140790
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
356.25
ų
Cell a
4.0634
Å
Cell b
9.3633
Å
Cell c
9.3633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2Ga5Co2
Li
2.00 · 10.0%
Sm
4.00 · 20.0%
Ga
10.00 · 50.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.4295
eV/atom
Corrected total energy
-90.0998
eV
Raw total energy
-90.0998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6882
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li2Ga SmGa2Co SmGa3Co2 SmGa2

Computed at

2022-07-14 22:10:50.688295

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: agm005140790).

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 agm005140790
data_agm005140790
_cell_length_a     4.06343
_cell_length_b     9.36329
_cell_length_c     9.36329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.24576
_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
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.68135 0.18135 1.00000
  Sm2 Sm 0.00000 0.31865 0.81865 1.00000
  Sm3 Sm 0.00000 0.18135 0.31865 1.00000
  Sm4 Sm 0.00000 0.81865 0.68135 1.00000
  Ga1 Ga 0.50000 0.21616 0.06285 1.00000
  Ga2 Ga 0.50000 0.78384 0.93715 1.00000
  Ga3 Ga 0.50000 0.06285 0.78384 1.00000
  Ga4 Ga 0.50000 0.71616 0.43715 1.00000
  Ga5 Ga 0.50000 0.93715 0.21616 1.00000
  Ga6 Ga 0.50000 0.28384 0.56285 1.00000
  Ga7 Ga 0.50000 0.56285 0.71616 1.00000
  Ga8 Ga 0.50000 0.43715 0.28384 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.11383 0.61383 1.00000
  Co2 Co 0.00000 0.88617 0.38617 1.00000
  Co3 Co 0.00000 0.61383 0.88617 1.00000
  Co4 Co 0.00000 0.38617 0.11383 1.00000
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