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LaSiF7

Alexandria ALEX

Alex-ID: agm024207560 · Space group: P2_1 (#4)

Basic Information

Formula
LaSiF7
Alex-ID
agm024207560
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
256.82
ų
Cell a
6.1044
Å
Cell b
5.3198
Å
Cell c
8.0715
Å
α angle
90.00
°
β angle
101.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSiF7
La
2.00 · 11.1%
Si
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9614
eV/atom
Corrected total energy
-111.8939
eV
Raw total energy
-111.8939
eV

Electronic Structure

Indirect band gap
6.1116
eV
Direct band gap
6.1121
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

LaSiF7

Computed at

2025-03-11 04:52:25

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: agm024207560).

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 agm024207560
data_agm024207560
_cell_length_a     6.10441
_cell_length_b     5.31976
_cell_length_c     8.07155
_cell_angle_alpha  90.00000
_cell_angle_beta   101.54045
_cell_angle_gamma  90.00000
_cell_volume       256.81618
_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 0.33131 0.24178 0.31197 1.00000
  La2 La 0.66869 0.74178 0.68803 1.00000
  Si1 Si 0.19711 0.22617 0.78269 1.00000
  Si2 Si 0.80289 0.72617 0.21731 1.00000
  F1 F 0.39779 0.62779 0.45741 1.00000
  F2 F 0.60221 0.12779 0.54259 1.00000
  F3 F 0.00426 0.50180 0.21791 1.00000
  F4 F 0.99574 0.00180 0.78209 1.00000
  F5 F 0.23399 0.24201 0.99799 1.00000
  F6 F 0.76601 0.74201 0.00201 1.00000
  F7 F 0.00513 0.95473 0.23648 1.00000
  F8 F 0.99487 0.45473 0.76352 1.00000
  F9 F 0.60611 0.49172 0.19808 1.00000
  F10 F 0.39389 0.99172 0.80192 1.00000
  F11 F 0.40178 0.44666 0.78674 1.00000
  F12 F 0.59822 0.94666 0.21326 1.00000
  F13 F 0.15625 0.20556 0.56647 1.00000
  F14 F 0.84375 0.70556 0.43353 1.00000
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