Navigation

HEAS Data Platform · Materials Science Database

Mn2S17

Alexandria ALEX

Alex-ID: agm040243170 · Space group: P1 (#1)

Basic Information

Formula
Mn2S17
Alex-ID
agm040243170
Elements
2
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
558.04
ų
Cell a
6.2514
Å
Cell b
6.8801
Å
Cell c
14.0158
Å
α angle
93.80
°
β angle
111.89
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2S17
Mn
2.00 · 10.5%
S
17.00 · 89.5%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
-0.4941
eV/atom
Corrected total energy
-97.8928
eV
Raw total energy
-86.6140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
3.5337
Total magnetisation
5.9791
μB

Additional Information

Prototype ID

A2B17_38_spg1

Decomposition

MnS15 MnS2

Computed at

2024-09-13 13:07:56.120600

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: agm040243170).

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 agm040243170
data_agm040243170
_cell_length_a     6.25137
_cell_length_b     6.88012
_cell_length_c     14.01583
_cell_angle_alpha  93.79649
_cell_angle_beta   111.88526
_cell_angle_gamma  89.64079
_cell_volume       558.04137
_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 0.97021 0.28716 0.00068 1.00000
  Mn2 Mn 0.97210 0.73294 0.00130 1.00000
  S1 S 0.15585 0.19528 0.45937 1.00000
  S2 S 0.89135 0.47892 0.75267 1.00000
  S3 S 0.38025 0.99878 0.91665 1.00000
  S4 S 0.14579 0.54277 0.25913 1.00000
  S5 S 0.99077 0.72500 0.54952 1.00000
  S6 S 0.72954 0.01033 0.99851 1.00000
  S7 S 0.29918 0.38968 0.58782 1.00000
  S8 S 0.40766 0.09585 0.59049 1.00000
  S9 S 0.87127 0.73655 0.82530 1.00000
  S10 S 0.87357 0.23894 0.82455 1.00000
  S11 S 0.24491 0.51139 0.02770 1.00000
  S12 S 0.69571 0.50883 0.97708 1.00000
  S13 S 0.03213 0.28845 0.17599 1.00000
  S14 S 0.03801 0.77811 0.17736 1.00000
  S15 S 0.72681 0.58761 0.42419 1.00000
  S16 S 0.83400 0.88014 0.42036 1.00000
  S17 S 0.24091 0.01327 0.03134 1.00000
Get direct link