Mn(SbS2)2

Alexandria ALEX

Alex-ID: agm005285593 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Mn(SbS2)2

Alex-ID

agm005285593

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

647.42

Å³

Cell a

3.8386

Cell b

11.5239

Cell c

14.6357

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(SbS2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0303

eV/atom

Formation energy

-0.7055

eV/atom

Corrected total energy

-155.4495

Raw total energy

-144.8341

Electronic Structure

Indirect band gap

0.3542

Direct band gap

0.4901

DOS at Fermi level

0.0364

Total magnetisation

20.0178

μB

Additional Information

Prototype ID

AB2C4_485_spg62

Decomposition

Mn5S8 Sb2S3 Sb

Computed at

2023-05-12 08:34:47.820656

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: agm005285593).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005285593
data_agm005285593
_cell_length_a     3.83861
_cell_length_b     11.52388
_cell_length_c     14.63571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       647.42053
_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 0.75000 0.68126 0.33272 1.00000
  Mn2 Mn 0.25000 0.81874 0.83272 1.00000
  Mn3 Mn 0.75000 0.18126 0.16728 1.00000
  Mn4 Mn 0.25000 0.31874 0.66728 1.00000
  Sb1 Sb 0.75000 0.85815 0.05623 1.00000
  Sb2 Sb 0.25000 0.14185 0.94377 1.00000
  Sb3 Sb 0.75000 0.35815 0.44377 1.00000
  Sb4 Sb 0.25000 0.64185 0.55623 1.00000
  Sb5 Sb 0.75000 0.04529 0.61588 1.00000
  Sb6 Sb 0.25000 0.95471 0.38412 1.00000
  Sb7 Sb 0.75000 0.54529 0.88412 1.00000
  Sb8 Sb 0.25000 0.45471 0.11588 1.00000
  S1 S 0.75000 0.27480 0.01211 1.00000
  S2 S 0.25000 0.04217 0.09703 1.00000
  S3 S 0.75000 0.95783 0.90297 1.00000
  S4 S 0.25000 0.54217 0.40297 1.00000
  S5 S 0.75000 0.19964 0.73098 1.00000
  S6 S 0.25000 0.80036 0.26902 1.00000
  S7 S 0.75000 0.69964 0.76902 1.00000
  S8 S 0.25000 0.30036 0.23098 1.00000
  S9 S 0.75000 0.57457 0.18239 1.00000
  S10 S 0.25000 0.42543 0.81761 1.00000
  S11 S 0.75000 0.07457 0.31761 1.00000
  S12 S 0.25000 0.92543 0.68239 1.00000
  S13 S 0.75000 0.77480 0.48789 1.00000
  S14 S 0.25000 0.22520 0.51211 1.00000
  S15 S 0.25000 0.72520 0.98789 1.00000
  S16 S 0.75000 0.45783 0.59703 1.00000

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