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La2SbAs2

Alexandria ALEX

Alex-ID: agm002957533 · Space group: P4/mbm (#127)

Basic Information

Formula
La2SbAs2
Alex-ID
agm002957533
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
282.30
ų
Cell a
8.3827
Å
Cell b
8.3827
Å
Cell c
4.0173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SbAs2
Sb
2.00 · 20.0%
As
4.00 · 40.0%
La
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3382
eV/atom
Formation energy
-0.9215
eV/atom
Corrected total energy
-55.7672
eV
Raw total energy
-55.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sb LaAs

Computed at

2017-11-06 05:52:58

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: agm002957533).

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 agm002957533
data_agm002957533
_cell_length_a     8.38273
_cell_length_b     8.38273
_cell_length_c     4.01732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.29773
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  As1 As 0.16026 0.66026 0.50000 1.00000
  As2 As 0.66026 0.83974 0.50000 1.00000
  As3 As 0.83974 0.33974 0.50000 1.00000
  As4 As 0.33974 0.16026 0.50000 1.00000
  La1 La 0.34991 0.84991 0.00000 1.00000
  La2 La 0.84991 0.65009 0.00000 1.00000
  La3 La 0.65009 0.15009 0.00000 1.00000
  La4 La 0.15009 0.34991 0.00000 1.00000
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