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Cs2CrCl7

Alexandria ALEX

Alex-ID: agm004473261 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2CrCl7
Alex-ID
agm004473261
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
323.25
ų
Cell a
7.5442
Å
Cell b
7.5442
Å
Cell c
7.7919
Å
α angle
61.05
°
β angle
61.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CrCl7
Cs
2.00 · 20.0%
Cr
1.00 · 10.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-1.5767
eV/atom
Corrected total energy
-35.8807
eV
Raw total energy
-35.8807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
39.3811
Total magnetisation
2.9881
μB

Additional Information

Prototype ID

AB2C7_21_spg225

Decomposition

CsCl5 Cs3Cr2Cl9

Computed at

2017-09-09 17:40:17

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: agm004473261).

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 agm004473261
data_agm004473261
_cell_length_a     7.54421
_cell_length_b     7.54421
_cell_length_c     7.79190
_cell_angle_alpha  61.04606
_cell_angle_beta   61.04606
_cell_angle_gamma  90.00000
_cell_volume       323.24666
_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
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.20207 0.20207 0.59585 1.00000
  Cl3 Cl 0.79793 0.79793 0.40415 1.00000
  Cl4 Cl 0.21668 0.21668 0.00000 1.00000
  Cl5 Cl 0.78332 0.78332 0.00000 1.00000
  Cl6 Cl 0.78332 0.21668 0.00000 1.00000
  Cl7 Cl 0.21668 0.78332 0.00000 1.00000
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