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La2Mn(S2O7)2

Alexandria ALEX

Alex-ID: agm010692035 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2Mn(S2O7)2
Alex-ID
agm010692035
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.79
ų
Cell a
5.2790
Å
Cell b
7.9539
Å
Cell c
8.6048
Å
α angle
111.75
°
β angle
104.70
°
γ angle
91.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mn(S2O7)2
La
2.00 · 9.5%
Mn
1.00 · 4.8%
S
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-2.5878
eV/atom
Corrected total energy
-159.2932
eV
Raw total energy
-145.1264
eV

Electronic Structure

Indirect band gap
3.9474
eV
Direct band gap
3.9639
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9425
μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

La2SO6 MnS2 MnSO4 La2(SO4)3

Computed at

2024-05-04 23:43:07.712111

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: agm010692035).

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 agm010692035
data_agm010692035
_cell_length_a     5.27900
_cell_length_b     7.95390
_cell_length_c     8.60476
_cell_angle_alpha  111.75150
_cell_angle_beta   104.70233
_cell_angle_gamma  91.35830
_cell_volume       321.78908
_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 0.14071 0.25591 0.99060 1.00000
  La2 La 0.85929 0.74409 0.00940 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.58734 0.26299 0.70846 1.00000
  S2 S 0.41266 0.73701 0.29154 1.00000
  S3 S 0.81526 0.24877 0.25265 1.00000
  S4 S 0.18474 0.75123 0.74735 1.00000
  O1 O 0.98063 0.40331 0.25495 1.00000
  O2 O 0.01937 0.59669 0.74505 1.00000
  O3 O 0.90627 0.21615 0.41349 1.00000
  O4 O 0.09373 0.78385 0.58651 1.00000
  O5 O 0.53329 0.27717 0.21872 1.00000
  O6 O 0.46671 0.72283 0.78128 1.00000
  O7 O 0.84441 0.08411 0.09691 1.00000
  O8 O 0.15559 0.91589 0.90309 1.00000
  O9 O 0.72786 0.40603 0.89884 1.00000
  O10 O 0.27214 0.59397 0.10116 1.00000
  O11 O 0.33775 0.18063 0.73314 1.00000
  O12 O 0.66225 0.81937 0.26686 1.00000
  O13 O 0.77903 0.11433 0.69633 1.00000
  O14 O 0.22097 0.88567 0.30367 1.00000
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