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La2SeF4

Alexandria ALEX

Alex-ID: agm075486533 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
La2SeF4
Alex-ID
agm075486533
Elements
3
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
357.23
ų
Cell a
7.4980
Å
Cell b
4.0196
Å
Cell c
11.9573
Å
α angle
90.00
°
β angle
97.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SeF4
La
6.00 · 28.6%
Se
3.00 · 14.3%
F
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-3.8875
eV/atom
Corrected total energy
-138.7215
eV
Raw total energy
-138.7215
eV

Electronic Structure

Indirect band gap
2.6115
eV
Direct band gap
2.6126
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6129_spg6

Decomposition

La2SeF4

Computed at

2025-03-01 02:07:05

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: agm075486533).

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 agm075486533
data_agm075486533
_cell_length_a     7.49799
_cell_length_b     4.01961
_cell_length_c     11.95726
_cell_angle_alpha  90.00000
_cell_angle_beta   97.57835
_cell_angle_gamma  90.00000
_cell_volume       357.23214
_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 0.83274 0.50000 0.16256 1.00000
  La2 La 0.72933 0.00000 0.83352 1.00000
  La3 La 0.20184 0.50000 0.78156 1.00000
  La4 La 0.32145 0.00000 0.11027 1.00000
  La5 La 0.36087 0.50000 0.43625 1.00000
  La6 La 0.86976 0.00000 0.50225 1.00000
  Se1 Se 0.08682 0.00000 0.29772 1.00000
  Se2 Se 0.52313 0.50000 0.96670 1.00000
  Se3 Se 0.64860 0.50000 0.63766 1.00000
  F1 F 0.38607 0.00000 0.76030 1.00000
  F2 F 0.00270 0.00000 0.71099 1.00000
  F3 F 0.79676 0.50000 0.38101 1.00000
  F4 F 0.27965 0.00000 0.53000 1.00000
  F5 F 0.06880 0.50000 0.56373 1.00000
  F6 F 0.17813 0.00000 0.91587 1.00000
  F7 F 0.86651 0.00000 0.03496 1.00000
  F8 F 0.91858 0.50000 0.85997 1.00000
  F9 F 0.12690 0.50000 0.08552 1.00000
  F10 F 0.41797 0.50000 0.23546 1.00000
  F11 F 0.55365 0.00000 0.41524 1.00000
  F12 F 0.64829 0.00000 0.18730 1.00000
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