Navigation

HEAS Data Platform · Materials Science Database

LaSnF7

Alexandria ALEX

Alex-ID: agm024206245 · Space group: P2_1 (#4)

Basic Information

Formula
LaSnF7
Alex-ID
agm024206245
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
314.05
ų
Cell a
5.9783
Å
Cell b
6.2947
Å
Cell c
8.5564
Å
α angle
77.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSnF7
La
2.00 · 11.1%
Sn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-3.6100
eV/atom
Corrected total energy
-102.7277
eV
Raw total energy
-102.7277
eV

Electronic Structure

Indirect band gap
5.0934
eV
Direct band gap
5.0934
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1514
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

LaSnF7

Computed at

2024-09-13 15:44:50.908496

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: agm024206245).

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 agm024206245
data_agm024206245
_cell_length_a     5.97833
_cell_length_b     6.29467
_cell_length_c     8.55644
_cell_angle_alpha  77.24925
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.05211
_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 0.75385 0.15890 0.80888 1.00000
  La2 La 0.25385 0.84110 0.19112 1.00000
  Sn1 Sn 0.76203 0.31199 0.27524 1.00000
  Sn2 Sn 0.26203 0.68801 0.72476 1.00000
  F1 F 0.45344 0.04642 0.98073 1.00000
  F2 F 0.95344 0.95358 0.01927 1.00000
  F3 F 0.49354 0.45561 0.73229 1.00000
  F4 F 0.99354 0.54439 0.26771 1.00000
  F5 F 0.75567 0.27143 0.51309 1.00000
  F6 F 0.25567 0.72857 0.48691 1.00000
  F7 F 0.02766 0.45431 0.74327 1.00000
  F8 F 0.52766 0.54569 0.25673 1.00000
  F9 F 0.51370 0.90396 0.70351 1.00000
  F10 F 0.01370 0.09604 0.29649 1.00000
  F11 F 0.53119 0.07766 0.29260 1.00000
  F12 F 0.03119 0.92234 0.70740 1.00000
  F13 F 0.77077 0.36131 0.03689 1.00000
  F14 F 0.27077 0.63869 0.96311 1.00000
Get direct link