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KCa2TiCl8

Alexandria ALEX

Alex-ID: agm004899072 · Space group: P2/m (#10)

Basic Information

Formula
KCa2TiCl8
Alex-ID
agm004899072
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
340.93
ų
Cell a
6.4601
Å
Cell b
6.2112
Å
Cell c
8.4972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2TiCl8
K
1.00 · 8.3%
Ca
2.00 · 16.7%
Ti
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-2.3952
eV/atom
Corrected total energy
-51.7744
eV
Raw total energy
-51.7744
eV

Electronic Structure

Indirect band gap
0.0005
eV
Direct band gap
0.0293
eV
DOS at Fermi level
5.6447
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

TiCl3 CaCl2 K2Ca3Cl8

Computed at

2022-12-23 10:14:58.573913

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: agm004899072).

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 agm004899072
data_agm004899072
_cell_length_a     6.46011
_cell_length_b     6.21122
_cell_length_c     8.49723
_cell_angle_alpha  89.99563
_cell_angle_beta   89.99590
_cell_angle_gamma  89.33988
_cell_volume       340.93015
_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 0.50000 1.00000
  Ca1 Ca 0.50000 0.49998 0.75320 1.00000
  Ca2 Ca 0.50000 0.50002 0.24680 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16393 0.77889 0.20004 1.00000
  Cl2 Cl 0.69268 0.74673 0.99998 1.00000
  Cl3 Cl 0.83599 0.22104 0.20003 1.00000
  Cl4 Cl 0.83607 0.22111 0.79996 1.00000
  Cl5 Cl 0.30732 0.25327 0.00002 1.00000
  Cl6 Cl 0.16401 0.77896 0.79997 1.00000
  Cl7 Cl 0.63287 0.72415 0.49999 1.00000
  Cl8 Cl 0.36713 0.27585 0.50001 1.00000
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