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Ca2IF3

Alexandria ALEX

Alex-ID: agm005807316 · Space group: C2/m (#12)

Basic Information

Formula
Ca2IF3
Alex-ID
agm005807316
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.38
ų
Cell a
3.9330
Å
Cell b
7.3357
Å
Cell c
8.9950
Å
α angle
108.30
°
β angle
90.00
°
γ angle
105.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2IF3
Ca
4.00 · 33.3%
I
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-3.5260
eV/atom
Corrected total energy
-61.9434
eV
Raw total energy
-61.9434
eV

Electronic Structure

Indirect band gap
3.5558
eV
Direct band gap
3.7787
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_183_spg12

Decomposition

CaI2 CaF2

Computed at

2023-08-17 19:26:38.555638

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: agm005807316).

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 agm005807316
data_agm005807316
_cell_length_a     3.93300
_cell_length_b     7.33573
_cell_length_c     8.99501
_cell_angle_alpha  108.29502
_cell_angle_beta   89.99998
_cell_angle_gamma  105.54951
_cell_volume       236.37592
_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 0.48381 0.96762 0.77228 1.00000
  Ca2 Ca 0.51619 0.03238 0.22772 1.00000
  Ca3 Ca 0.84006 0.68011 0.41316 1.00000
  Ca4 Ca 0.15994 0.31989 0.58684 1.00000
  I1 I 0.85872 0.71743 0.94257 1.00000
  I2 I 0.14128 0.28257 0.05743 1.00000
  F1 F 0.32214 0.64429 0.57889 1.00000
  F2 F 0.97417 0.94835 0.63979 1.00000
  F3 F 0.61671 0.23341 0.67909 1.00000
  F4 F 0.38329 0.76659 0.32091 1.00000
  F5 F 0.02583 0.05165 0.36021 1.00000
  F6 F 0.67786 0.35571 0.42111 1.00000
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