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KPmScCl6

Alexandria ALEX

Alex-ID: agm005091237 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
KPmScCl6
Alex-ID
agm005091237
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
577.47
ų
Cell a
6.8469
Å
Cell b
6.8469
Å
Cell c
14.2235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmScCl6
K
2.00 · 11.1%
Pm
2.00 · 11.1%
Sc
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-2.4612
eV/atom
Corrected total energy
-83.7167
eV
Raw total energy
-83.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1702
Total magnetisation
2.0671
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

K2PmCl5 PmCl3 Sc2Cl3 ScCl3

Computed at

2022-08-06 13:14:42.527917

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: agm005091237).

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 agm005091237
data_agm005091237
_cell_length_a     6.84694
_cell_length_b     6.84694
_cell_length_c     14.22350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       577.47038
_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
  K2 K 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.66667 0.33333 0.25000 1.00000
  Pm2 Pm 0.33333 0.66667 0.75000 1.00000
  Sc1 Sc 0.33333 0.66667 0.25000 1.00000
  Sc2 Sc 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.62922 0.64770 0.14243 1.00000
  Cl2 Cl 0.01848 0.37077 0.14243 1.00000
  Cl3 Cl 0.37078 0.01848 0.64243 1.00000
  Cl4 Cl 0.98152 0.62923 0.85757 1.00000
  Cl5 Cl 0.35230 0.37077 0.35757 1.00000
  Cl6 Cl 0.01848 0.64770 0.35757 1.00000
  Cl7 Cl 0.64770 0.01848 0.85757 1.00000
  Cl8 Cl 0.62922 0.98152 0.35757 1.00000
  Cl9 Cl 0.98152 0.35230 0.64243 1.00000
  Cl10 Cl 0.35230 0.98152 0.14243 1.00000
  Cl11 Cl 0.64770 0.62923 0.64243 1.00000
  Cl12 Cl 0.37078 0.35230 0.85757 1.00000
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