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La2SbI

Alexandria ALEX

Alex-ID: agm002885403 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
La2SbI
Alex-ID
agm002885403
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
383.59
ų
Cell a
7.2789
Å
Cell b
7.2789
Å
Cell c
8.8829
Å
α angle
65.81
°
β angle
65.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SbI
I
2.00 · 25.0%
Sb
2.00 · 25.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6063
eV/atom
Formation energy
-0.6303
eV/atom
Corrected total energy
-36.0970
eV
Raw total energy
-36.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
10.4392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

La2SbI2 La2Sb

Computed at

2017-01-06 13:09:11

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: agm002885403).

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 agm002885403
data_agm002885403
_cell_length_a     7.27892
_cell_length_b     7.27892
_cell_length_c     8.88295
_cell_angle_alpha  65.81317
_cell_angle_beta   65.81317
_cell_angle_gamma  90.00000
_cell_volume       383.58665
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  La1 La 0.60693 0.12500 0.25000 1.00000
  La2 La 0.14307 0.62500 0.25000 1.00000
  La3 La 0.37500 0.39307 0.75000 1.00000
  La4 La 0.87500 0.85693 0.75000 1.00000
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