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Sr4LiMn2Cu3(SO)4

Alexandria ALEX

Alex-ID: agm005242928 · Space group: P1 (#1)

Basic Information

Formula
Sr4LiMn2Cu3(SO)4
Alex-ID
agm005242928
Elements
6
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.73
ų
Cell a
5.8313
Å
Cell b
6.6402
Å
Cell c
9.2488
Å
α angle
101.87
°
β angle
108.07
°
γ angle
89.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LiMn2Cu3(SO)4
Sr
4.00 · 22.2%
Li
1.00 · 5.6%
Mn
2.00 · 11.1%
Cu
3.00 · 16.7%
S
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-1.8106
eV/atom
Corrected total energy
-108.4238
eV
Raw total energy
-99.5991
eV

Electronic Structure

Indirect band gap
1.1292
eV
Direct band gap
1.1666
eV
DOS at Fermi level
-0.0040
Total magnetisation
9.9713
μB

Additional Information

Prototype ID

AB2C3D4E4F4_6_spg1

Decomposition

SrSO4 LiMn2O3 SrS Cu

Computed at

2023-05-07 17:33:47.439013

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: agm005242928).

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 agm005242928
data_agm005242928
_cell_length_a     5.83135
_cell_length_b     6.64017
_cell_length_c     9.24883
_cell_angle_alpha  101.87461
_cell_angle_beta   108.07233
_cell_angle_gamma  89.07237
_cell_volume       332.73492
_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
  Sr1 Sr 0.67558 0.98031 0.24625 1.00000
  Sr2 Sr 0.08010 0.47283 0.17178 1.00000
  Sr3 Sr 0.86726 0.45187 0.74678 1.00000
  Sr4 Sr 0.39729 0.07313 0.82114 1.00000
  Li1 Li 0.55530 0.34590 0.11442 1.00000
  Mn1 Mn 0.43694 0.61908 0.92532 1.00000
  Mn2 Mn 0.97804 0.93692 0.99130 1.00000
  Cu1 Cu 0.55590 0.74209 0.49615 1.00000
  Cu2 Cu 0.34268 0.23803 0.46230 1.00000
  Cu3 Cu 0.04468 0.76837 0.53990 1.00000
  S1 S 0.83753 0.96099 0.69408 1.00000
  S2 S 0.28723 0.51441 0.64062 1.00000
  S3 S 0.60737 0.41473 0.38013 1.00000
  S4 S 0.21005 0.90956 0.38364 1.00000
  O1 O 0.80378 0.66210 0.99614 1.00000
  O2 O 0.26422 0.38372 0.96636 1.00000
  O3 O 0.33052 0.89673 0.01306 1.00000
  O4 O 0.78282 0.17092 0.06420 1.00000
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