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KNd5S6

Alexandria ALEX

Alex-ID: agm006137286 · Space group: C2/m (#12)

Basic Information

Formula
KNd5S6
Alex-ID
agm006137286
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.16
ų
Cell a
7.1398
Å
Cell b
7.1210
Å
Cell c
7.1117
Å
α angle
59.96
°
β angle
80.41
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd5S6
K
1.00 · 8.3%
Nd
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-2.2653
eV/atom
Corrected total energy
-76.9128
eV
Raw total energy
-72.9321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
4.8610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

KNdS2 NdS

Computed at

2023-09-09 15:21:12.653318

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: agm006137286).

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 agm006137286
data_agm006137286
_cell_length_a     7.13981
_cell_length_b     7.12104
_cell_length_c     7.11172
_cell_angle_alpha  59.95665
_cell_angle_beta   80.41018
_cell_angle_gamma  70.56415
_cell_volume       295.16438
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16119 0.67761 1.00000
  Nd2 Nd 1.00000 0.33418 0.33164 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66582 0.66836 1.00000
  Nd5 Nd 0.50000 0.83881 0.32239 1.00000
  S1 S 0.74189 0.08561 0.34314 1.00000
  S2 S 0.25811 0.57125 0.34314 1.00000
  S3 S 0.25028 0.25794 0.00000 1.00000
  S4 S 0.74972 0.74206 1.00000 1.00000
  S5 S 0.74189 0.42875 0.65686 1.00000
  S6 S 0.25811 0.91439 0.65686 1.00000
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