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Ca(FeI3)2

Alexandria ALEX

Alex-ID: agm005809014 · Space group: C2/c (#15)

Basic Information

Formula
Ca(FeI3)2
Alex-ID
agm005809014
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
761.97
ų
Cell a
7.6694
Å
Cell b
10.8499
Å
Cell c
10.8499
Å
α angle
78.90
°
β angle
113.20
°
γ angle
113.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(FeI3)2
Ca
2.00 · 11.1%
Fe
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.5470
eV/atom
Corrected total energy
-66.3030
eV
Raw total energy
-66.3030
eV

Electronic Structure

Indirect band gap
0.0338
eV
Direct band gap
0.0530
eV
DOS at Fermi level
18.4478
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C6_728_spg15

Decomposition

FeI2 CaI2

Computed at

2023-07-06 15:09:50.413206

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: agm005809014).

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 agm005809014
data_agm005809014
_cell_length_a     7.66938
_cell_length_b     10.84990
_cell_length_c     10.84990
_cell_angle_alpha  78.89679
_cell_angle_beta   113.20136
_cell_angle_gamma  113.20136
_cell_volume       761.96794
_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 0.25000 0.74803 0.25197 1.00000
  Ca2 Ca 0.75000 0.25197 0.74803 1.00000
  Fe1 Fe 0.22555 0.38342 0.21141 1.00000
  Fe2 Fe 0.27445 0.78859 0.61658 1.00000
  Fe3 Fe 0.77445 0.61658 0.78859 1.00000
  Fe4 Fe 0.72555 0.21141 0.38342 1.00000
  I1 I 0.45913 0.27929 0.42859 1.00000
  I2 I 0.04087 0.57141 0.72071 1.00000
  I3 I 0.54087 0.72071 0.57141 1.00000
  I4 I 0.95913 0.42859 0.27929 1.00000
  I5 I 0.95421 0.14891 0.61526 1.00000
  I6 I 0.54579 0.38474 0.85109 1.00000
  I7 I 0.04579 0.85109 0.38474 1.00000
  I8 I 0.45421 0.61526 0.14891 1.00000
  I9 I 0.05589 0.20734 0.03040 1.00000
  I10 I 0.44411 0.96960 0.79266 1.00000
  I11 I 0.94411 0.79266 0.96960 1.00000
  I12 I 0.55589 0.03040 0.20734 1.00000
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