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K3Pm2NdS6

Alexandria ALEX

Alex-ID: agm032132707 · Space group: C2/m (#12)

Basic Information

Formula
K3Pm2NdS6
Alex-ID
agm032132707
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.06
ų
Cell a
9.7668
Å
Cell b
9.7668
Å
Cell c
8.8319
Å
α angle
72.71
°
β angle
107.29
°
γ angle
155.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pm2NdS6
K
3.00 · 25.0%
Pm
2.00 · 16.7%
Nd
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.1889
eV/atom
Corrected total energy
-68.6113
eV
Raw total energy
-64.6305
eV

Electronic Structure

Indirect band gap
2.2598
eV
Direct band gap
2.4065
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

KPmS2 KNdS2

Computed at

2024-12-12 07:35:55

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: agm032132707).

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 agm032132707
data_agm032132707
_cell_length_a     9.76684
_cell_length_b     9.76684
_cell_length_c     8.83189
_cell_angle_alpha  72.71223
_cell_angle_beta   107.28777
_cell_angle_gamma  155.32362
_cell_volume       335.06205
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.16658 0.83342 0.33291 1.00000
  K3 K 0.83342 0.16658 0.66709 1.00000
  Pm1 Pm 0.16704 0.83296 0.83367 1.00000
  Pm2 Pm 0.83296 0.16704 0.16633 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  S1 S 0.65772 0.34228 0.60844 1.00000
  S2 S 0.32361 0.67639 0.94140 1.00000
  S3 S 0.34228 0.65772 0.39156 1.00000
  S4 S 0.98982 0.01018 0.27231 1.00000
  S5 S 0.01018 0.98982 0.72769 1.00000
  S6 S 0.67639 0.32361 0.05860 1.00000
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