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K3Ca4Cl12

Alexandria ALEX

Alex-ID: agm008285161 · Space group: Im-3 (#204)

Basic Information

Formula
K3Ca4Cl12
Alex-ID
agm008285161
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
613.75
ų
Cell a
9.2727
Å
Cell b
9.2727
Å
Cell c
9.2727
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ca4Cl12
K
3.00 · 15.8%
Ca
4.00 · 21.1%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-2.4527
eV/atom
Corrected total energy
-72.9629
eV
Raw total energy
-72.9629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4804
Total magnetisation
1.0063
μB

Additional Information

Prototype ID

A3B4C12_82_spg107

Decomposition

KCl3 KCl7 K2Ca3Cl8

Computed at

2024-03-10 08:12:58.193807

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: agm008285161).

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 agm008285161
data_agm008285161
_cell_length_a     9.27266
_cell_length_b     9.27266
_cell_length_c     9.27266
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       613.75037
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21658 0.92330 0.70672 1.00000
  Cl2 Cl 0.78342 0.07670 0.29328 1.00000
  Cl3 Cl 0.21658 0.50986 0.29328 1.00000
  Cl4 Cl 0.70672 0.78342 0.49014 1.00000
  Cl5 Cl 0.49014 0.70672 0.78342 1.00000
  Cl6 Cl 0.92330 0.70672 0.21658 1.00000
  Cl7 Cl 0.29328 0.78342 0.07670 1.00000
  Cl8 Cl 0.50986 0.29328 0.21658 1.00000
  Cl9 Cl 0.78342 0.49014 0.70672 1.00000
  Cl10 Cl 0.29328 0.21658 0.50986 1.00000
  Cl11 Cl 0.07670 0.29328 0.78342 1.00000
  Cl12 Cl 0.70672 0.21658 0.92330 1.00000
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