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KAs2Cl7

Alexandria ALEX

Alex-ID: agm003513745 · Space group: Cmmm (#65)

Basic Information

Formula
KAs2Cl7
Alex-ID
agm003513745
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
400.61
ų
Cell a
5.0654
Å
Cell b
13.2407
Å
Cell c
8.9167
Å
α angle
137.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAs2Cl7
K
1.00 · 10.0%
As
2.00 · 20.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-1.2661
eV/atom
Corrected total energy
-31.8393
eV
Raw total energy
-31.8393
eV

Electronic Structure

Indirect band gap
0.6572
eV
Direct band gap
0.7202
eV
DOS at Fermi level
-0.0671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_239_spg65

Decomposition

K3As2Cl9 AsCl3

Computed at

2022-03-12 18:41:04.744108

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: agm003513745).

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 agm003513745
data_agm003513745
_cell_length_a     5.06543
_cell_length_b     13.24066
_cell_length_c     8.91666
_cell_angle_alpha  137.94204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.61382
_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
  As1 As 0.50000 0.72294 0.44587 1.00000
  As2 As 0.50000 0.27706 0.55413 1.00000
  Cl1 Cl 0.00000 0.71377 0.42753 1.00000
  Cl2 Cl 0.00000 0.28623 0.57247 1.00000
  Cl3 Cl 0.50000 0.71869 0.69841 1.00000
  Cl4 Cl 0.50000 0.28131 0.30159 1.00000
  Cl5 Cl 0.50000 0.02028 0.30159 1.00000
  Cl6 Cl 0.50000 0.97972 0.69841 1.00000
  Cl7 Cl 0.50000 0.50000 0.00000 1.00000
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