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LiAl4Cd2O8

Alexandria ALEX

Alex-ID: agm005234710 · Space group: Imm2 (#44)

Basic Information

Formula
LiAl4Cd2O8
Alex-ID
agm005234710
Elements
4
Sites
15
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
166.35
ų
Cell a
6.3007
Å
Cell b
6.3007
Å
Cell c
6.3007
Å
α angle
125.11
°
β angle
121.89
°
γ angle
84.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl4Cd2O8
Li
1.00 · 6.7%
Al
4.00 · 26.7%
Cd
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3135
eV/atom
Formation energy
-2.5120
eV/atom
Corrected total energy
-96.0890
eV
Raw total energy
-90.4706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D8_133_spg44

Decomposition

LiAl5O8 LiAlO2 Cd CdO

Computed at

2023-05-06 22:16:47.040000

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: agm005234710).

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 agm005234710
data_agm005234710
_cell_length_a     6.30075
_cell_length_b     6.30075
_cell_length_c     6.30075
_cell_angle_alpha  125.11261
_cell_angle_beta   121.88916
_cell_angle_gamma  84.06138
_cell_volume       166.34610
_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 0.58745 0.08745 0.50000 1.00000
  Al1 Al 0.78772 0.02883 0.24112 1.00000
  Al2 Al 0.73916 0.50279 0.23637 1.00000
  Al3 Al 0.26642 0.50279 0.76363 1.00000
  Al4 Al 0.78772 0.54660 0.75888 1.00000
  Cd1 Cd 0.14497 0.14497 0.00000 1.00000
  Cd2 Cd 0.32930 0.82930 0.50000 1.00000
  O1 O 0.98506 0.69936 0.71430 1.00000
  O2 O 0.97102 0.27381 0.69721 1.00000
  O3 O 0.57660 0.27381 0.30279 1.00000
  O4 O 0.98506 0.27076 0.28570 1.00000
  O5 O 0.49883 0.28334 0.78451 1.00000
  O6 O 0.53075 0.72301 0.80775 1.00000
  O7 O 0.91526 0.72301 0.19225 1.00000
  O8 O 0.49883 0.71433 0.21549 1.00000
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