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CaIn2F4

Alexandria ALEX

Alex-ID: agm096780435 · Space group: I4/mmm (#139)

Basic Information

Formula
CaIn2F4
Alex-ID
agm096780435
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.54
ų
Cell a
3.9580
Å
Cell b
3.9740
Å
Cell c
8.4481
Å
α angle
76.50
°
β angle
76.71
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn2F4
Ca
1.00 · 14.3%
In
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.9131
eV/atom
Corrected total energy
-33.6156
eV
Raw total energy
-33.6156
eV

Electronic Structure

Indirect band gap
1.6862
eV
Direct band gap
2.4270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3859_spg12

Decomposition

InF2 In CaF2

Computed at

2025-04-10 18:24:19

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: agm096780435).

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 agm096780435
data_agm096780435
_cell_length_a     3.95796
_cell_length_b     3.97398
_cell_length_c     8.44807
_cell_angle_alpha  76.49986
_cell_angle_beta   76.71158
_cell_angle_gamma  90.03622
_cell_volume       125.54033
_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 0.07142 0.07142 0.50001 1.00000
  In1 In 0.74695 0.74739 0.14732 1.00000
  In2 In 0.39589 0.39539 0.85267 1.00000
  F1 F 0.65569 0.15650 0.32932 1.00000
  F2 F 0.15613 0.65603 0.32976 1.00000
  F3 F 0.98674 0.48687 0.67024 1.00000
  F4 F 0.48717 0.98641 0.67069 1.00000
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