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Ca4InF2

Alexandria ALEX

Alex-ID: agm096506136 · Space group: Cm (#8)

Basic Information

Formula
Ca4InF2
Alex-ID
agm096506136
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.91
ų
Cell a
3.7750
Å
Cell b
5.3409
Å
Cell c
9.6641
Å
α angle
74.07
°
β angle
83.09
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4InF2
Ca
4.00 · 57.1%
In
1.00 · 14.3%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-1.8357
eV/atom
Corrected total energy
-26.4688
eV
Raw total energy
-26.4688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3720_spg71

Decomposition

Ca8In3 Ca CaF2

Computed at

2025-04-10 18:10:20

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: agm096506136).

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 agm096506136
data_agm096506136
_cell_length_a     3.77497
_cell_length_b     5.34092
_cell_length_c     9.66406
_cell_angle_alpha  74.07276
_cell_angle_beta   83.08944
_cell_angle_gamma  89.86420
_cell_volume       185.90816
_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 0.77492 0.42785 0.21253 1.00000
  Ca2 Ca 0.65094 0.20907 0.65388 1.00000
  Ca3 Ca 0.21277 0.81823 0.43398 1.00000
  Ca4 Ca 0.10143 0.60666 0.86087 1.00000
  In1 In 0.45711 0.01724 0.03676 1.00000
  F1 F 0.15228 0.95400 0.65090 1.00000
  F2 F 0.15056 0.46695 0.65108 1.00000
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