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SrLi2SbO4

Alexandria ALEX

Alex-ID: agm004787352 · Space group: I-42m (#121)

Basic Information

Formula
SrLi2SbO4
Alex-ID
agm004787352
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
109.02
ų
Cell a
5.5244
Å
Cell b
5.2936
Å
Cell c
5.2936
Å
α angle
62.90
°
β angle
58.54
°
γ angle
58.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2SbO4
Sr
1.00 · 12.5%
Li
2.00 · 25.0%
Sb
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-2.2642
eV/atom
Corrected total energy
-47.5861
eV
Raw total energy
-44.7769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Li5SbO5 Sr3LiSbO6 Li3SbO4 Sb

Computed at

2023-01-26 04:48:32.772058

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: agm004787352).

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 agm004787352
data_agm004787352
_cell_length_a     5.52438
_cell_length_b     5.29362
_cell_length_c     5.29362
_cell_angle_alpha  62.90106
_cell_angle_beta   58.54299
_cell_angle_gamma  58.54299
_cell_volume       109.01875
_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 0.00000 0.99998 0.00002 1.00000
  Li1 Li 0.25004 0.24999 0.24996 1.00000
  Li2 Li 0.74996 0.75004 0.75001 1.00000
  Sb1 Sb 0.50000 0.49999 0.50001 1.00000
  O1 O 0.44995 0.12518 0.55008 1.00000
  O2 O 0.12519 0.87486 0.44995 1.00000
  O3 O 0.87480 0.55005 0.12514 1.00000
  O4 O 0.55005 0.44992 0.87482 1.00000
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