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K2PmCl4

Alexandria ALEX

Alex-ID: agm096775751 · Space group: Pm (#6)

Basic Information

Formula
K2PmCl4
Alex-ID
agm096775751
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
240.62
ų
Cell a
7.9829
Å
Cell b
3.7934
Å
Cell c
8.9247
Å
α angle
90.00
°
β angle
117.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PmCl4
K
2.00 · 28.6%
Pm
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-2.2269
eV/atom
Corrected total energy
-27.5588
eV
Raw total energy
-27.5588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1280
eV
DOS at Fermi level
1.2823
Total magnetisation
0.2692
μB

Additional Information

Prototype ID

AB2C4_141_spg65

Decomposition

K2PmCl5 Pm KCl

Computed at

2025-04-10 16:11:10

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: agm096775751).

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 agm096775751
data_agm096775751
_cell_length_a     7.98288
_cell_length_b     3.79336
_cell_length_c     8.92466
_cell_angle_alpha  90.00000
_cell_angle_beta   117.08529
_cell_angle_gamma  90.00000
_cell_volume       240.61690
_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 0.06147 0.50000 0.04528 1.00000
  K2 K 0.82118 0.00000 0.50799 1.00000
  Pm1 Pm 0.51947 0.50000 0.96617 1.00000
  Cl1 Cl 0.40962 0.00000 0.15708 1.00000
  Cl2 Cl 0.14024 0.50000 0.74148 1.00000
  Cl3 Cl 0.85777 0.50000 0.25562 1.00000
  Cl4 Cl 0.69025 0.00000 0.82638 1.00000
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