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Ba2IF3

Alexandria ALEX

Alex-ID: agm005807325 · Space group: C2/m (#12)

Basic Information

Formula
Ba2IF3
Alex-ID
agm005807325
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.34
ų
Cell a
4.4653
Å
Cell b
8.2260
Å
Cell c
10.1622
Å
α angle
113.37
°
β angle
90.00
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2IF3
Ba
4.00 · 33.3%
I
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-3.5597
eV/atom
Corrected total energy
-62.0314
eV
Raw total energy
-62.0314
eV

Electronic Structure

Indirect band gap
4.2235
eV
Direct band gap
4.2255
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

BaIF BaF2

Computed at

2023-08-17 19:33:48.468081

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: agm005807325).

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 agm005807325
data_agm005807325
_cell_length_a     4.46525
_cell_length_b     8.22602
_cell_length_c     10.16224
_cell_angle_alpha  113.36603
_cell_angle_beta   89.99999
_cell_angle_gamma  105.74820
_cell_volume       327.34102
_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
  Ba1 Ba 0.49324 0.98648 0.77845 1.00000
  Ba2 Ba 0.50676 0.01352 0.22155 1.00000
  Ba3 Ba 0.83123 0.66246 0.39690 1.00000
  Ba4 Ba 0.16877 0.33754 0.60310 1.00000
  I1 I 0.85826 0.71651 0.91798 1.00000
  I2 I 0.14174 0.28349 0.08202 1.00000
  F1 F 0.32672 0.65345 0.56611 1.00000
  F2 F 0.98133 0.96265 0.64300 1.00000
  F3 F 0.61854 0.23708 0.68403 1.00000
  F4 F 0.38146 0.76292 0.31597 1.00000
  F5 F 0.01867 0.03735 0.35700 1.00000
  F6 F 0.67328 0.34655 0.43389 1.00000
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