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LaV(SnPt)2

Alexandria ALEX

Alex-ID: agm012832508 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
LaV(SnPt)2
Alex-ID
agm012832508
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
139.15
ų
Cell a
8.2990
Å
Cell b
8.2990
Å
Cell c
8.2990
Å
α angle
31.58
°
β angle
31.58
°
γ angle
31.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaV(SnPt)2
La
1.00 · 16.7%
V
1.00 · 16.7%
Sn
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.6516
eV/atom
Corrected total energy
-38.1372
eV
Raw total energy
-38.1372
eV

Electronic Structure

Indirect band gap
0.3082
eV
Direct band gap
0.6107
eV
DOS at Fermi level
0.1878
Total magnetisation
0.0486
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

La(SnPt)2 La3(Sn3Pt2)2 V3Pt

Computed at

2024-06-02 02:12:04.062633

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: agm012832508).

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 agm012832508
data_agm012832508
_cell_length_a     8.29905
_cell_length_b     8.29905
_cell_length_c     8.29905
_cell_angle_alpha  31.57562
_cell_angle_beta   31.57562
_cell_angle_gamma  31.57562
_cell_volume       139.15176
_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 0.00212 0.00212 0.00212 1.00000
  V1 V 0.50168 0.50168 0.50168 1.00000
  Sn1 Sn 0.76286 0.76286 0.76286 1.00000
  Sn2 Sn 0.24314 0.24314 0.24314 1.00000
  Pt1 Pt 0.13258 0.13258 0.13258 1.00000
  Pt2 Pt 0.60763 0.60763 0.60763 1.00000
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