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K3ErCl6

Alexandria ALEX

Alex-ID: agm017353591 · Space group: R3 (#146)

Basic Information

Formula
K3ErCl6
Alex-ID
agm017353591
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
336.84
ų
Cell a
7.9577
Å
Cell b
7.9577
Å
Cell c
7.9577
Å
α angle
57.62
°
β angle
57.62
°
γ angle
57.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ErCl6
K
3.00 · 30.0%
Er
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-2.4840
eV/atom
Corrected total energy
-40.2323
eV
Raw total energy
-40.2323
eV

Electronic Structure

Indirect band gap
5.3674
eV
Direct band gap
5.4028
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

K3ErCl6

Computed at

2024-12-10 16:14:23

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: agm017353591).

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 agm017353591
data_agm017353591
_cell_length_a     7.95771
_cell_length_b     7.95771
_cell_length_c     7.95771
_cell_angle_alpha  57.62063
_cell_angle_beta   57.62063
_cell_angle_gamma  57.62063
_cell_volume       336.84057
_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 0.46718 0.46718 0.46718 1.00000
  K2 K 0.97506 0.97506 0.97506 1.00000
  K3 K 0.18522 0.18522 0.18522 1.00000
  Er1 Er 0.67774 0.67774 0.67774 1.00000
  Cl1 Cl 0.43781 0.01083 0.79771 1.00000
  Cl2 Cl 0.79771 0.43781 0.01083 1.00000
  Cl3 Cl 0.01083 0.79771 0.43781 1.00000
  Cl4 Cl 0.56671 0.87962 0.33968 1.00000
  Cl5 Cl 0.33968 0.56671 0.87962 1.00000
  Cl6 Cl 0.87962 0.33968 0.56671 1.00000
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