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Ca4IF12

Alexandria ALEX

Alex-ID: agm099487338 · Space group: P1 (#1)

Basic Information

Formula
Ca4IF12
Alex-ID
agm099487338
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
306.37
ų
Cell a
4.4914
Å
Cell b
7.6040
Å
Cell c
9.1227
Å
α angle
88.52
°
β angle
98.54
°
γ angle
84.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4IF12
Ca
4.00 · 23.5%
I
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-3.3975
eV/atom
Corrected total energy
-84.3621
eV
Raw total energy
-84.3621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_996_spg1

Decomposition

IF5 I CaF2

Computed at

2025-04-14 20:39:30

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: agm099487338).

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 agm099487338
data_agm099487338
_cell_length_a     4.49144
_cell_length_b     7.60403
_cell_length_c     9.12273
_cell_angle_alpha  88.51797
_cell_angle_beta   98.54291
_cell_angle_gamma  84.37532
_cell_volume       306.36944
_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 0.85547 0.03825 0.81794 1.00000
  Ca2 Ca 0.27079 0.18741 0.51349 1.00000
  Ca3 Ca 0.27172 0.25459 0.06940 1.00000
  Ca4 Ca 0.78805 0.51362 0.65982 1.00000
  I1 I 0.43577 0.74029 0.22166 1.00000
  F1 F 0.38536 0.93235 0.37318 1.00000
  F2 F 0.34290 0.05979 0.74746 1.00000
  F3 F 0.46437 0.54448 0.07635 1.00000
  F4 F 0.28155 0.45658 0.61443 1.00000
  F5 F 0.26614 0.92586 0.04783 1.00000
  F6 F 0.64180 0.58574 0.39785 1.00000
  F7 F 0.74629 0.14988 0.04236 1.00000
  F8 F 0.78533 0.20139 0.57591 1.00000
  F9 F 0.93028 0.74097 0.20360 1.00000
  F10 F 0.84391 0.77156 0.74084 1.00000
  F11 F 0.21193 0.30831 0.29189 1.00000
  F12 F 0.97834 0.33893 0.85599 1.00000
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