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CsMnNbS3

Alexandria ALEX

Alex-ID: agm002353634 · Space group: Cmcm (#63)

Basic Information

Formula
CsMnNbS3
Alex-ID
agm002353634
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
280.41
ų
Cell a
3.6376
Å
Cell b
8.2358
Å
Cell c
9.5967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnNbS3
Cs
2.00 · 16.7%
Nb
2.00 · 16.7%
Mn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-1.3295
eV/atom
Corrected total energy
-80.9097
eV
Raw total energy
-76.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
3.4257
Total magnetisation
6.0705
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Cs(NbS2)2 Cs2Mn3S4 Cs(Nb3S4)3 Cs3NbS4

Computed at

2019-03-04 20:02:30

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: agm002353634).

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 agm002353634
data_agm002353634
_cell_length_a     3.63759
_cell_length_b     8.23580
_cell_length_c     9.59666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.75090
_cell_volume       280.41121
_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
  Cs1 Cs 0.25379 0.50864 0.25000 1.00000
  Cs2 Cs 0.74621 0.49136 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.52836 0.05664 0.25000 1.00000
  Mn2 Mn 0.47164 0.94336 0.75000 1.00000
  S1 S 0.60783 0.21580 0.05229 1.00000
  S2 S 0.06213 0.12433 0.75000 1.00000
  S3 S 0.60783 0.21580 0.44771 1.00000
  S4 S 0.93787 0.87567 0.25000 1.00000
  S5 S 0.39217 0.78420 0.94771 1.00000
  S6 S 0.39217 0.78420 0.55229 1.00000
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