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Ba2Ag2F7

Alexandria ALEX

Alex-ID: agm005572058 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ag2F7
Alex-ID
agm005572058
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.22
ų
Cell a
6.4144
Å
Cell b
6.0699
Å
Cell c
6.4144
Å
α angle
98.29
°
β angle
94.11
°
γ angle
81.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ag2F7
Ba
2.00 · 18.2%
Ag
2.00 · 18.2%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-2.8014
eV/atom
Corrected total energy
-50.3073
eV
Raw total energy
-50.3073
eV

Electronic Structure

Indirect band gap
0.0639
eV
Direct band gap
0.0725
eV
DOS at Fermi level
5.0872
Total magnetisation
1.0509
μB

Additional Information

Prototype ID

A2B2C7_449_spg12

Decomposition

Ag2F3 BaF2

Computed at

2023-06-04 08:15:30.557858

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: agm005572058).

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 agm005572058
data_agm005572058
_cell_length_a     6.41441
_cell_length_b     6.06988
_cell_length_c     6.41441
_cell_angle_alpha  98.29327
_cell_angle_beta   94.10601
_cell_angle_gamma  81.70673
_cell_volume       244.21777
_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 0.26560 0.51378 0.73440 1.00000
  Ba2 Ba 0.73440 0.48622 0.26560 1.00000
  Ag1 Ag 0.71637 1.00000 0.71637 1.00000
  Ag2 Ag 0.28363 0.00000 0.28363 1.00000
  F1 F 0.94069 0.76130 0.54928 1.00000
  F2 F 0.45072 0.76130 0.05931 1.00000
  F3 F 0.53411 0.23378 0.46589 1.00000
  F4 F 0.00000 0.50000 0.00000 1.00000
  F5 F 0.46589 0.76622 0.53411 1.00000
  F6 F 0.54928 0.23870 0.94069 1.00000
  F7 F 0.05931 0.23870 0.45072 1.00000
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