Navigation

HEAS Data Platform · Materials Science Database

Ac2BrF6

Alexandria ALEX

Alex-ID: agm005657100 · Space group: Immm (#71)

Basic Information

Formula
Ac2BrF6
Alex-ID
agm005657100
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.87
ų
Cell a
4.4245
Å
Cell b
6.9505
Å
Cell c
6.9505
Å
α angle
62.45
°
β angle
71.42
°
γ angle
71.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2BrF6
Ac
2.00 · 22.2%
Br
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
-3.8277
eV/atom
Corrected total energy
-52.8621
eV
Raw total energy
-52.8621
eV

Electronic Structure

Indirect band gap
0.1601
eV
Direct band gap
0.1660
eV
DOS at Fermi level
1.4506
Total magnetisation
1.0023
μB

Additional Information

Prototype ID

AB2C6_843_spg71

Decomposition

Br AcF3

Computed at

2023-07-07 02:22:40.665885

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: agm005657100).

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 agm005657100
data_agm005657100
_cell_length_a     4.42448
_cell_length_b     6.95051
_cell_length_c     6.95051
_cell_angle_alpha  62.45246
_cell_angle_beta   71.42193
_cell_angle_gamma  71.42193
_cell_volume       175.86773
_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
  Ac1 Ac 0.31179 0.68828 0.68828 1.00000
  Ac2 Ac 0.68821 0.31172 0.31172 1.00000
  Br1 Br 1.00000 0.00000 0.00000 1.00000
  F1 F 0.19757 0.11928 0.48540 1.00000
  F2 F 0.80243 0.88072 0.51460 1.00000
  F3 F 0.80243 0.51460 0.88072 1.00000
  F4 F 0.50000 0.68083 0.31917 1.00000
  F5 F 0.50000 0.31917 0.68083 1.00000
  F6 F 0.19757 0.48540 0.11928 1.00000
Get direct link