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LiAcMnS3

Alexandria ALEX

Alex-ID: agm005035136 · Space group: P2_1/m (#11)

Basic Information

Formula
LiAcMnS3
Alex-ID
agm005035136
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
260.90
ų
Cell a
3.9224
Å
Cell b
7.0503
Å
Cell c
9.9986
Å
α angle
109.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcMnS3
Li
2.00 · 16.7%
Ac
2.00 · 16.7%
Mn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-1.7008
eV/atom
Corrected total energy
-75.5584
eV
Raw total energy
-71.5776
eV

Electronic Structure

Indirect band gap
0.3592
eV
Direct band gap
0.6901
eV
DOS at Fermi level
-0.0490
Total magnetisation
10.0005
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

LiAcS2 MnS

Computed at

2022-07-06 02:08:22.317938

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: agm005035136).

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 agm005035136
data_agm005035136
_cell_length_a     3.92239
_cell_length_b     7.05032
_cell_length_c     9.99858
_cell_angle_alpha  109.33638
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.90466
_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 0.25000 0.15438 0.62331 1.00000
  Li2 Li 0.75000 0.84562 0.37669 1.00000
  Ac1 Ac 0.25000 0.28110 0.29207 1.00000
  Ac2 Ac 0.75000 0.71890 0.70793 1.00000
  Mn1 Mn 0.25000 0.70513 0.10519 1.00000
  Mn2 Mn 0.75000 0.29487 0.89481 1.00000
  S1 S 0.75000 0.94337 0.15751 1.00000
  S2 S 0.25000 0.05663 0.84249 1.00000
  S3 S 0.25000 0.73234 0.47995 1.00000
  S4 S 0.75000 0.26766 0.52005 1.00000
  S5 S 0.75000 0.47353 0.14804 1.00000
  S6 S 0.25000 0.52647 0.85196 1.00000
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