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La5(SnSb)2

Alexandria ALEX

Alex-ID: agm009936397 · Space group: Cmce (#64)

Basic Information

Formula
La5(SnSb)2
Alex-ID
agm009936397
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
603.58
ų
Cell a
9.1917
Å
Cell b
9.1917
Å
Cell c
8.6566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(SnSb)2
La
10.00 · 55.6%
Sn
4.00 · 22.2%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.9542
eV/atom
Corrected total energy
-98.9505
eV
Raw total energy
-98.9505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1691
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

La5(SnSb)2

Computed at

2025-03-02 03:46:57

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: agm009936397).

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 agm009936397
data_agm009936397
_cell_length_a     9.19171
_cell_length_b     9.19171
_cell_length_c     8.65660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.38406
_cell_volume       603.58171
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.19350 0.46970 0.33586 1.00000
  La4 La 0.53030 0.80650 0.66414 1.00000
  La5 La 0.03030 0.30650 0.83586 1.00000
  La6 La 0.69350 0.96970 0.16414 1.00000
  La7 La 0.80650 0.53030 0.66414 1.00000
  La8 La 0.46970 0.19350 0.33586 1.00000
  La9 La 0.96970 0.69350 0.16414 1.00000
  La10 La 0.30650 0.03030 0.83586 1.00000
  Sn1 Sn 0.79769 0.20231 0.50000 1.00000
  Sn2 Sn 0.29769 0.70231 0.00000 1.00000
  Sn3 Sn 0.20231 0.79769 0.50000 1.00000
  Sn4 Sn 0.70231 0.29769 0.00000 1.00000
  Sb1 Sb 0.13771 0.13771 0.13871 1.00000
  Sb2 Sb 0.86229 0.86229 0.86129 1.00000
  Sb3 Sb 0.36229 0.36229 0.63871 1.00000
  Sb4 Sb 0.63771 0.63771 0.36129 1.00000
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