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Ca2FeCl6

Alexandria ALEX

Alex-ID: agm005649682 · Space group: C2/m (#12)

Basic Information

Formula
Ca2FeCl6
Alex-ID
agm005649682
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.82
ų
Cell a
3.8764
Å
Cell b
7.1860
Å
Cell c
10.1531
Å
α angle
79.59
°
β angle
78.99
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeCl6
Ca
2.00 · 22.2%
Fe
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-2.1272
eV/atom
Corrected total energy
-39.1347
eV
Raw total energy
-39.1347
eV

Electronic Structure

Indirect band gap
0.1708
eV
Direct band gap
0.2397
eV
DOS at Fermi level
1.2617
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_1518_spg12

Decomposition

FeCl2 CaCl2

Computed at

2023-07-06 17:27:45.576761

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: agm005649682).

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 agm005649682
data_agm005649682
_cell_length_a     3.87636
_cell_length_b     7.18600
_cell_length_c     10.15307
_cell_angle_alpha  79.59148
_cell_angle_beta   78.99494
_cell_angle_gamma  74.35264
_cell_volume       264.82170
_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
  Ca1 Ca 0.30791 0.07340 0.31078 1.00000
  Ca2 Ca 0.69209 0.92660 0.68922 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.80759 0.27271 0.11212 1.00000
  Cl2 Cl 0.19241 0.72729 0.88788 1.00000
  Cl3 Cl 0.33999 0.78368 0.53634 1.00000
  Cl4 Cl 0.98519 0.81265 0.21697 1.00000
  Cl5 Cl 0.01481 0.18735 0.78303 1.00000
  Cl6 Cl 0.66001 0.21632 0.46366 1.00000
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