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La2FeSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010690352 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2FeSe2(SO7)2
Alex-ID
agm010690352
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.43
ų
Cell a
5.2506
Å
Cell b
7.2672
Å
Cell c
8.6175
Å
α angle
103.48
°
β angle
100.83
°
γ angle
94.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2FeSe2(SO7)2
La
2.00 · 9.5%
Fe
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
-2.1841
eV/atom
Corrected total energy
-148.8347
eV
Raw total energy
-134.9427
eV

Electronic Structure

Indirect band gap
2.6455
eV
Direct band gap
2.7523
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0004
μB

Additional Information

Prototype ID

AB2C2D2E14_11_spg2

Decomposition

La2FeSe2(SO7)2

Computed at

2025-03-12 05:55:31

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: agm010690352).

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 agm010690352
data_agm010690352
_cell_length_a     5.25062
_cell_length_b     7.26717
_cell_length_c     8.61753
_cell_angle_alpha  103.47900
_cell_angle_beta   100.83496
_cell_angle_gamma  94.56842
_cell_volume       311.42753
_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 0.16817 0.27132 0.95142 1.00000
  La2 La 0.83183 0.72868 0.04858 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.79991 0.26866 0.23799 1.00000
  Se2 Se 0.20009 0.73134 0.76201 1.00000
  S1 S 0.58237 0.26340 0.70044 1.00000
  S2 S 0.41763 0.73660 0.29956 1.00000
  O1 O 0.94675 0.46060 0.19500 1.00000
  O2 O 0.05325 0.53940 0.80500 1.00000
  O3 O 0.93793 0.25608 0.42366 1.00000
  O4 O 0.06207 0.74392 0.57634 1.00000
  O5 O 0.47775 0.26791 0.20771 1.00000
  O6 O 0.52225 0.73209 0.79229 1.00000
  O7 O 0.86792 0.08922 0.09222 1.00000
  O8 O 0.13208 0.91078 0.90778 1.00000
  O9 O 0.63768 0.36767 0.88886 1.00000
  O10 O 0.36232 0.63233 0.11114 1.00000
  O11 O 0.32410 0.13483 0.69173 1.00000
  O12 O 0.67590 0.86517 0.30827 1.00000
  O13 O 0.79691 0.12950 0.69641 1.00000
  O14 O 0.20309 0.87050 0.30359 1.00000
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