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Sr2LiCd6Ga

Alexandria ALEX

Alex-ID: agm004938525 · Space group: Immm (#71)

Basic Information

Formula
Sr2LiCd6Ga
Alex-ID
agm004938525
Elements
4
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.67
ų
Cell a
7.2739
Å
Cell b
7.2759
Å
Cell c
7.3902
Å
α angle
59.50
°
β angle
59.49
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiCd6Ga
Sr
2.00 · 20.0%
Li
1.00 · 10.0%
Cd
6.00 · 60.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-15.1839
eV
Raw total energy
-15.1839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
3.1837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_930_spg71

Decomposition

Sr3Cd11 Li3Cd4 SrCd2 SrGa2

Computed at

2023-01-13 06:42:37.015527

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: agm004938525).

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 agm004938525
data_agm004938525
_cell_length_a     7.27389
_cell_length_b     7.27595
_cell_length_c     7.39017
_cell_angle_alpha  59.50104
_cell_angle_beta   59.48954
_cell_angle_gamma  90.24487
_cell_volume       271.66593
_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
  Sr1 Sr 0.29245 0.70720 0.50018 1.00000
  Sr2 Sr 0.70755 0.29280 0.49982 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.25982 0.74064 0.99979 1.00000
  Cd2 Cd 0.78264 0.78283 0.91997 1.00000
  Cd3 Cd 0.21656 0.21638 0.48575 1.00000
  Cd4 Cd 0.74018 0.25936 0.00021 1.00000
  Cd5 Cd 0.21736 0.21717 0.08003 1.00000
  Cd6 Cd 0.78344 0.78362 0.51425 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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