Navigation

HEAS Data Platform · Materials Science Database

Sr2Li2CdO4

Alexandria ALEX

Alex-ID: agm004557504 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2Li2CdO4
Alex-ID
agm004557504
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.70
ų
Cell a
3.3360
Å
Cell b
6.5850
Å
Cell c
5.9233
Å
α angle
107.42
°
β angle
90.00
°
γ angle
104.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li2CdO4
Sr
2.00 · 22.2%
Li
2.00 · 22.2%
Cd
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-2.2734
eV/atom
Corrected total energy
-48.4240
eV
Raw total energy
-45.6149
eV

Electronic Structure

Indirect band gap
2.1797
eV
Direct band gap
2.4864
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Li2CdO2 SrO

Computed at

2022-06-19 15:51:34.277205

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: agm004557504).

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 agm004557504
data_agm004557504
_cell_length_a     3.33601
_cell_length_b     6.58500
_cell_length_c     5.92325
_cell_angle_alpha  107.41577
_cell_angle_beta   90.00000
_cell_angle_gamma  104.67307
_cell_volume       119.69993
_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 0.86685 0.73371 0.44607 1.00000
  Sr2 Sr 0.13315 0.26629 0.55393 1.00000
  Li1 Li 0.32216 0.64431 0.98529 1.00000
  Li2 Li 0.67784 0.35569 0.01471 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77877 0.55754 0.78518 1.00000
  O2 O 0.22123 0.44246 0.21482 1.00000
  O3 O 0.47179 0.94359 0.24505 1.00000
  O4 O 0.52821 0.05641 0.75495 1.00000
Get direct link