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CsEr3NbS9

Alexandria ALEX

Alex-ID: agm018516976 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsEr3NbS9
Alex-ID
agm018516976
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
699.94
ų
Cell a
5.5768
Å
Cell b
7.8269
Å
Cell c
16.1527
Å
α angle
83.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsEr3NbS9
Cs
2.00 · 7.1%
Er
6.00 · 21.4%
Nb
2.00 · 7.1%
S
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-1.8778
eV/atom
Corrected total energy
-176.1016
eV
Raw total energy
-164.1593
eV

Electronic Structure

Indirect band gap
0.1565
eV
Direct band gap
0.3129
eV
DOS at Fermi level
2.5953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D9_72_spg11

Decomposition

NbS3 Cs3Nb2S11 Er2S3 NbS2

Computed at

2024-11-09 05:17:29.046198

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: agm018516976).

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 agm018516976
data_agm018516976
_cell_length_a     5.57683
_cell_length_b     7.82690
_cell_length_c     16.15268
_cell_angle_alpha  83.09460
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       699.93854
_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 0.75000 0.96410 0.14181 1.00000
  Cs2 Cs 0.25000 0.03590 0.85819 1.00000
  Er1 Er 0.75000 0.54941 0.80031 1.00000
  Er2 Er 0.25000 0.45059 0.19969 1.00000
  Er3 Er 0.75000 0.60848 0.57270 1.00000
  Er4 Er 0.25000 0.39152 0.42730 1.00000
  Er5 Er 0.75000 0.10413 0.57737 1.00000
  Er6 Er 0.25000 0.89587 0.42263 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  S1 S 0.06000 0.66093 0.30698 1.00000
  S2 S 0.56000 0.33907 0.69302 1.00000
  S3 S 0.94000 0.33907 0.69302 1.00000
  S4 S 0.44000 0.66093 0.30698 1.00000
  S5 S 0.94004 0.81483 0.69376 1.00000
  S6 S 0.44004 0.18517 0.30624 1.00000
  S7 S 0.05996 0.18517 0.30624 1.00000
  S8 S 0.55996 0.81483 0.69376 1.00000
  S9 S 0.75000 0.74367 0.93099 1.00000
  S10 S 0.25000 0.25633 0.06901 1.00000
  S11 S 0.75000 0.88966 0.46256 1.00000
  S12 S 0.25000 0.11034 0.53744 1.00000
  S13 S 0.75000 0.29051 0.93099 1.00000
  S14 S 0.25000 0.70949 0.06901 1.00000
  S15 S 0.75000 0.37766 0.46691 1.00000
  S16 S 0.25000 0.62234 0.53309 1.00000
  S17 S 0.75000 0.46766 0.13051 1.00000
  S18 S 0.25000 0.53234 0.86949 1.00000
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