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MnGeS3

Alexandria ALEX

Alex-ID: agm005803653 · Space group: P2_1/c (#14)

Basic Information

Formula
MnGeS3
Alex-ID
agm005803653
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
416.39
ų
Cell a
5.6968
Å
Cell b
6.6772
Å
Cell c
11.0596
Å
α angle
98.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGeS3
Mn
4.00 · 20.0%
Ge
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.7302
eV/atom
Corrected total energy
-119.2816
eV
Raw total energy
-111.3201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
3.3637
Total magnetisation
16.0079
μB

Additional Information

Prototype ID

ABC3_6365_spg14

Decomposition

GeS Mn5S8 GeS2

Computed at

2023-07-05 23:38:45.126255

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: agm005803653).

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 agm005803653
data_agm005803653
_cell_length_a     5.69676
_cell_length_b     6.67715
_cell_length_c     11.05960
_cell_angle_alpha  98.19223
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.39397
_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 0.47283 0.01503 0.83371 1.00000
  Mn2 Mn 0.97283 0.48497 0.66629 1.00000
  Mn3 Mn 0.52717 0.98497 0.16629 1.00000
  Mn4 Mn 0.02717 0.51503 0.33371 1.00000
  Ge1 Ge 0.42798 0.56952 0.91180 1.00000
  Ge2 Ge 0.92798 0.93048 0.58820 1.00000
  Ge3 Ge 0.57202 0.43048 0.08820 1.00000
  Ge4 Ge 0.07202 0.06952 0.41180 1.00000
  S1 S 0.30941 0.83265 0.31815 1.00000
  S2 S 0.80941 0.66735 0.18185 1.00000
  S3 S 0.69059 0.16735 0.68185 1.00000
  S4 S 0.19059 0.33265 0.81815 1.00000
  S5 S 0.77229 0.19412 0.31393 1.00000
  S6 S 0.27229 0.30588 0.18607 1.00000
  S7 S 0.22771 0.80588 0.68607 1.00000
  S8 S 0.72771 0.69412 0.81393 1.00000
  S9 S 0.23326 0.36981 0.49202 1.00000
  S10 S 0.73326 0.13019 0.00798 1.00000
  S11 S 0.76674 0.63019 0.50798 1.00000
  S12 S 0.26674 0.86981 0.99202 1.00000
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