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La(SnMo)2

Alexandria ALEX

Alex-ID: agm002933332 · Space group: I4/mmm (#139)

Basic Information

Formula
La(SnMo)2
Alex-ID
agm002933332
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.29
ų
Cell a
5.0627
Å
Cell b
5.0627
Å
Cell c
5.9648
Å
α angle
64.89
°
β angle
64.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SnMo)2
Mo
2.00 · 40.0%
Sn
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3847
eV/atom
Formation energy
-0.0282
eV/atom
Corrected total energy
-34.7361
eV
Raw total energy
-34.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La2Sn3 La2Sn5 Mo

Computed at

2016-12-08 09:36:40

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: agm002933332).

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 agm002933332
data_agm002933332
_cell_length_a     5.06272
_cell_length_b     5.06272
_cell_length_c     5.96480
_cell_angle_alpha  64.88837
_cell_angle_beta   64.88837
_cell_angle_gamma  90.00000
_cell_volume       122.28827
_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
  Mo1 Mo 0.38576 0.38576 0.22849 1.00000
  Mo2 Mo 0.61424 0.61424 0.77151 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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