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LiCe2MnS5

Alexandria ALEX

Alex-ID: agm005159028 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiCe2MnS5
Alex-ID
agm005159028
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
357.15
ų
Cell a
3.9532
Å
Cell b
8.5940
Å
Cell c
10.8020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe2MnS5
Li
2.00 · 11.1%
Ce
4.00 · 22.2%
Mn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.8983
eV/atom
Corrected total energy
-121.3455
eV
Raw total energy
-114.7109
eV

Electronic Structure

Indirect band gap
0.0104
eV
Direct band gap
0.0298
eV
DOS at Fermi level
19.4532
Total magnetisation
12.0817
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Li6MnS4 Ce3MnS6 Li(MnS2)2 Li2S

Computed at

2023-01-09 18:03:24.243920

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: agm005159028).

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 agm005159028
data_agm005159028
_cell_length_a     3.95323
_cell_length_b     8.59396
_cell_length_c     10.80202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.29710
_cell_volume       357.14842
_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
  Li1 Li 0.78031 0.56061 0.50169 1.00000
  Li2 Li 0.21969 0.43939 0.00169 1.00000
  Ce1 Ce 0.88649 0.77298 0.80316 1.00000
  Ce2 Ce 0.12385 0.24770 0.68693 1.00000
  Ce3 Ce 0.11351 0.22702 0.30316 1.00000
  Ce4 Ce 0.87615 0.75230 0.18693 1.00000
  Mn1 Mn 0.59070 0.18139 0.98455 1.00000
  Mn2 Mn 0.40930 0.81861 0.48455 1.00000
  S1 S 0.35964 0.71928 0.99844 1.00000
  S2 S 0.70131 0.40262 0.84197 1.00000
  S3 S 0.51508 0.03015 0.79425 1.00000
  S4 S 0.30967 0.61934 0.65190 1.00000
  S5 S 0.96915 0.93831 0.56109 1.00000
  S6 S 0.64036 0.28072 0.49844 1.00000
  S7 S 0.29869 0.59738 0.34197 1.00000
  S8 S 0.48492 0.96985 0.29425 1.00000
  S9 S 0.69033 0.38066 0.15190 1.00000
  S10 S 0.03085 0.06169 0.06109 1.00000
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