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BaCr3In2F12

Alexandria ALEX

Alex-ID: agm030258141 · Space group: R-3m (#166)

Basic Information

Formula
BaCr3In2F12
Alex-ID
agm030258141
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.90
ų
Cell a
7.6971
Å
Cell b
7.6971
Å
Cell c
7.3536
Å
α angle
58.76
°
β angle
121.24
°
γ angle
119.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr3In2F12
Ba
1.00 · 5.6%
Cr
3.00 · 16.7%
In
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-2.9724
eV/atom
Corrected total energy
-106.8821
eV
Raw total energy
-100.8431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1426
eV
DOS at Fermi level
3.0729
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

Ba7Cr7F34 CrF2 In InF2

Computed at

2025-01-07 03:23:04

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: agm030258141).

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 agm030258141
data_agm030258141
_cell_length_a     7.69712
_cell_length_b     7.69712
_cell_length_c     7.35361
_cell_angle_alpha  58.75675
_cell_angle_beta   121.24325
_cell_angle_gamma  119.17947
_cell_volume       303.90129
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  In1 In 0.36967 0.63033 0.10060 1.00000
  In2 In 0.63033 0.36967 0.89940 1.00000
  F1 F 0.73774 0.26226 0.56700 1.00000
  F2 F 0.13588 0.86412 0.82632 1.00000
  F3 F 0.13586 0.43914 0.83016 1.00000
  F4 F 0.74168 0.90666 0.56629 1.00000
  F5 F 0.56086 0.86414 0.83016 1.00000
  F6 F 0.09334 0.25832 0.56629 1.00000
  F7 F 0.26226 0.73774 0.43300 1.00000
  F8 F 0.86412 0.13588 0.17368 1.00000
  F9 F 0.86414 0.56086 0.16984 1.00000
  F10 F 0.25832 0.09334 0.43371 1.00000
  F11 F 0.43914 0.13586 0.16984 1.00000
  F12 F 0.90666 0.74168 0.43371 1.00000
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