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Sr4LiMn2Cu3(SO)4

Alexandria ALEX

Alex-ID: agm005226945 · Space group: P1 (#1)

Basic Information

Formula
Sr4LiMn2Cu3(SO)4
Alex-ID
agm005226945
Elements
6
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
312.02
ų
Cell a
5.8562
Å
Cell b
6.3090
Å
Cell c
8.9070
Å
α angle
91.03
°
β angle
107.86
°
γ angle
94.35
°

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
0.1634
eV/atom
Formation energy
-1.7978
eV/atom
Corrected total energy
-108.1946
eV
Raw total energy
-99.3699
eV

Electronic Structure

Indirect band gap
1.1074
eV
Direct band gap
1.3013
eV
DOS at Fermi level
-0.0022
Total magnetisation
9.9992
μB

Additional Information

Prototype ID

AB2C3D4E4F4_1_spg1

Decomposition

SrSO4 LiMn2O3 SrS Cu

Computed at

2023-05-07 15:15:32.011890

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: agm005226945).

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 agm005226945
data_agm005226945
_cell_length_a     5.85615
_cell_length_b     6.30898
_cell_length_c     8.90697
_cell_angle_alpha  91.02567
_cell_angle_beta   107.86193
_cell_angle_gamma  94.35059
_cell_volume       312.02150
_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 0.60575 0.96175 0.23046 1.00000
  Sr2 Sr 0.10427 0.42678 0.18272 1.00000
  Sr3 Sr 0.84482 0.61588 0.77624 1.00000
  Sr4 Sr 0.43004 0.03199 0.80939 1.00000
  Li1 Li 0.97189 0.20518 0.86130 1.00000
  Mn1 Mn 0.50246 0.50309 0.99742 1.00000
  Mn2 Mn 0.05541 0.92836 0.07213 1.00000
  Cu1 Cu 0.97718 0.29433 0.52547 1.00000
  Cu2 Cu 0.04889 0.70397 0.46790 1.00000
  Cu3 Cu 0.49489 0.27815 0.50263 1.00000
  S1 S 0.78887 0.02536 0.61760 1.00000
  S2 S 0.31425 0.50766 0.64888 1.00000
  S3 S 0.68298 0.48391 0.33164 1.00000
  S4 S 0.16232 0.00565 0.35998 1.00000
  O1 O 0.26948 0.17567 0.01677 1.00000
  O2 O 0.70969 0.81021 0.98984 1.00000
  O3 O 0.75636 0.32689 0.94599 1.00000
  O4 O 0.22422 0.68394 0.01363 1.00000
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