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La2YSb3

Alexandria ALEX

Alex-ID: agm005643762 · Space group: C2/m (#12)

Basic Information

Formula
La2YSb3
Alex-ID
agm005643762
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.34
ų
Cell a
7.8830
Å
Cell b
7.8830
Å
Cell c
7.8730
Å
α angle
99.62
°
β angle
99.62
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YSb3
La
4.00 · 33.3%
Y
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.2325
eV/atom
Corrected total energy
-72.1596
eV
Raw total energy
-72.1596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3692
eV
DOS at Fermi level
1.8508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

YSb LaSb

Computed at

2023-08-25 09:56:56.550277

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: agm005643762).

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 agm005643762
data_agm005643762
_cell_length_a     7.88302
_cell_length_b     7.88302
_cell_length_c     7.87305
_cell_angle_alpha  99.61645
_cell_angle_beta   99.61645
_cell_angle_gamma  120.00233
_cell_volume       399.34189
_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
  La1 La 0.83334 0.16666 0.50000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  La3 La 0.16889 0.83111 0.50000 1.00000
  La4 La 0.49779 0.50221 0.50000 1.00000
  Y1 Y 0.00084 0.99916 1.00000 1.00000
  Y2 Y 0.66582 0.33418 1.00000 1.00000
  Sb1 Sb 0.59391 0.92725 0.76027 1.00000
  Sb2 Sb 0.07275 0.40608 0.23973 1.00000
  Sb3 Sb 0.91225 0.58569 0.75754 1.00000
  Sb4 Sb 0.25236 0.24557 0.75754 1.00000
  Sb5 Sb 0.41431 0.08776 0.24246 1.00000
  Sb6 Sb 0.75443 0.74764 0.24246 1.00000
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