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La2CuSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010697948 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2CuSe2(SO7)2
Alex-ID
agm010697948
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
351.76
ų
Cell a
5.8020
Å
Cell b
7.4956
Å
Cell c
8.6917
Å
α angle
79.06
°
β angle
74.07
°
γ angle
77.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CuSe2(SO7)2
La
2.00 · 9.5%
Cu
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-2.0851
eV/atom
Corrected total energy
-142.4521
eV
Raw total energy
-131.2931
eV

Electronic Structure

Indirect band gap
0.7750
eV
Direct band gap
0.8398
eV
DOS at Fermi level
-0.2537
Total magnetisation
0.9176
μB

Additional Information

Prototype ID

AB2C2D2E14_12_spg2

Decomposition

CuSeO3 La2Cu(SeO3)4 La2(SO4)3

Computed at

2025-02-17 15:29:47.677941

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: agm010697948).

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 agm010697948
data_agm010697948
_cell_length_a     5.80205
_cell_length_b     7.49562
_cell_length_c     8.69166
_cell_angle_alpha  79.06182
_cell_angle_beta   74.07358
_cell_angle_gamma  77.78525
_cell_volume       351.75623
_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 0.78313 0.28178 0.05495 1.00000
  La2 La 0.21687 0.71822 0.94505 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.35634 0.22012 0.79990 1.00000
  Se2 Se 0.64366 0.77988 0.20010 1.00000
  S1 S 0.21640 0.31020 0.29379 1.00000
  S2 S 0.78360 0.68980 0.70621 1.00000
  O1 O 0.17989 0.42146 0.84763 1.00000
  O2 O 0.82011 0.57854 0.15237 1.00000
  O3 O 0.43228 0.22713 0.59742 1.00000
  O4 O 0.56772 0.77287 0.40258 1.00000
  O5 O 0.60101 0.17107 0.87215 1.00000
  O6 O 0.39899 0.82893 0.12785 1.00000
  O7 O 0.15647 0.07455 0.88528 1.00000
  O8 O 0.84353 0.92545 0.11472 1.00000
  O9 O 0.34238 0.43794 0.14358 1.00000
  O10 O 0.65762 0.56206 0.85642 1.00000
  O11 O 0.45855 0.15723 0.30085 1.00000
  O12 O 0.54145 0.84277 0.69915 1.00000
  O13 O 0.05836 0.21566 0.23401 1.00000
  O14 O 0.94164 0.78434 0.76599 1.00000
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