Cs2(FeCl3)3

Alexandria ALEX

Alex-ID: agm005608665 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Cs2(FeCl3)3

Alex-ID

agm005608665

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

926.04

Å³

Cell a

10.7099

Cell b

10.3431

Cell c

10.3431

α angle

109.07

β angle

107.50

γ angle

107.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2(FeCl3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0837

eV/atom

Formation energy

-1.4746

eV/atom

Corrected total energy

-118.0606

Raw total energy

-118.0606

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

22.1890

Total magnetisation

-8.7354

μB

Additional Information

Prototype ID

A2B3C9_30_spg12

Decomposition

CsFeCl4 FeCl2 Fe

Computed at

2023-06-14 03:44:51.463698

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: agm005608665).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005608665
data_agm005608665
_cell_length_a     10.70988
_cell_length_b     10.34307
_cell_length_c     10.34307
_cell_angle_alpha  109.07131
_cell_angle_beta   107.50135
_cell_angle_gamma  107.50134
_cell_volume       926.03647
_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 0.20282 0.58716 0.27142 1.00000
  Cs2 Cs 0.79718 0.72858 0.41284 1.00000
  Cs3 Cs 0.79718 0.41284 0.72858 1.00000
  Cs4 Cs 0.20282 0.27142 0.58716 1.00000
  Fe1 Fe 0.33066 0.12781 0.12781 1.00000
  Fe2 Fe 0.66934 0.87219 0.87219 1.00000
  Fe3 Fe 0.68811 0.05667 0.29438 1.00000
  Fe4 Fe 0.31189 0.70562 0.94333 1.00000
  Fe5 Fe 0.31189 0.94333 0.70562 1.00000
  Fe6 Fe 0.68811 0.29438 0.05667 1.00000
  Cl1 Cl 0.50000 0.20461 0.79539 1.00000
  Cl2 Cl 0.15976 0.47145 0.90115 1.00000
  Cl3 Cl 0.15976 0.90115 0.47145 1.00000
  Cl4 Cl 0.84024 0.52855 0.09885 1.00000
  Cl5 Cl 0.78548 0.76466 0.76466 1.00000
  Cl6 Cl 0.21452 0.23534 0.23534 1.00000
  Cl7 Cl 0.51963 0.34285 0.14490 1.00000
  Cl8 Cl 0.48036 0.85510 0.65715 1.00000
  Cl9 Cl 0.48036 0.65715 0.85510 1.00000
  Cl10 Cl 0.51963 0.14490 0.34285 1.00000
  Cl11 Cl 0.18034 0.69654 0.69654 1.00000
  Cl12 Cl 0.78639 0.94605 0.14089 1.00000
  Cl13 Cl 0.78639 0.14089 0.94605 1.00000
  Cl14 Cl 0.21361 0.05395 0.85911 1.00000
  Cl15 Cl 0.21361 0.85911 0.05395 1.00000
  Cl16 Cl 0.50000 0.79539 0.20461 1.00000
  Cl17 Cl 0.81966 0.30346 0.30346 1.00000
  Cl18 Cl 0.84024 0.09885 0.52855 1.00000

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