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AgBF4

Alexandria ALEX

Alex-ID: agm075471663 · Space group: I-42m (#121)

Basic Information

Formula
AgBF4
Alex-ID
agm075471663
Elements
3
Sites
6
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
83.98
ų
Cell a
4.8493
Å
Cell b
4.8493
Å
Cell c
5.0522
Å
α angle
58.86
°
β angle
121.14
°
γ angle
117.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBF4
Ag
1.00 · 16.7%
B
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6042
eV/atom
Corrected total energy
-30.8362
eV
Raw total energy
-30.8362
eV

Electronic Structure

Indirect band gap
3.0753
eV
Direct band gap
3.1418
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0339
μB

Additional Information

Prototype ID

ABC4_1361_spg12

Decomposition

AgBF4

Computed at

2025-01-14 08:01:30

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: agm075471663).

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 agm075471663
data_agm075471663
_cell_length_a     4.84928
_cell_length_b     4.84928
_cell_length_c     5.05225
_cell_angle_alpha  58.85526
_cell_angle_beta   121.14474
_cell_angle_gamma  117.36222
_cell_volume       83.97935
_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
  Ag1 Ag 0.66802 0.66802 0.50000 1.00000
  B1 B 0.16624 0.16624 0.00000 1.00000
  F1 F 0.13096 0.87824 0.96515 1.00000
  F2 F 0.45282 0.20269 0.28636 1.00000
  F3 F 0.20269 0.45282 0.71364 1.00000
  F4 F 0.87824 0.13096 0.03485 1.00000
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