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Mn2AlS4

Alexandria ALEX

Alex-ID: agm005248744 · Space group: Imma (#74)

Basic Information

Formula
Mn2AlS4
Alex-ID
agm005248744
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
244.82
ų
Cell a
6.9992
Å
Cell b
6.9992
Å
Cell c
6.9992
Å
α angle
120.30
°
β angle
118.33
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlS4
Mn
4.00 · 28.6%
Al
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-1.0409
eV/atom
Corrected total energy
-91.7611
eV
Raw total energy
-86.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.7080
Total magnetisation
14.0074
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Mn2S3 Mn(AlS2)2 MnS

Computed at

2023-05-06 14:39:55.726795

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: agm005248744).

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 agm005248744
data_agm005248744
_cell_length_a     6.99924
_cell_length_b     6.99924
_cell_length_c     6.99924
_cell_angle_alpha  120.30306
_cell_angle_beta   118.32951
_cell_angle_gamma  91.19669
_cell_volume       244.81798
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  S1 S 0.28267 0.25624 0.02643 1.00000
  S2 S 0.25982 0.26917 0.50935 1.00000
  S3 S 0.72981 0.25624 0.47357 1.00000
  S4 S 0.74018 0.24954 0.00935 1.00000
  S5 S 0.27019 0.74376 0.52643 1.00000
  S6 S 0.74018 0.73083 0.49065 1.00000
  S7 S 0.25982 0.75046 0.99065 1.00000
  S8 S 0.71733 0.74376 0.97357 1.00000
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