Navigation

HEAS Data Platform · Materials Science Database

BeAgF3

Alexandria ALEX

Alex-ID: agm005758341 · Space group: R-3 (#148)

Basic Information

Formula
BeAgF3
Alex-ID
agm005758341
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
147.26
ų
Cell a
5.5358
Å
Cell b
5.5346
Å
Cell c
6.4146
Å
α angle
64.36
°
β angle
64.25
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAgF3
Be
2.00 · 20.0%
Ag
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-2.5047
eV/atom
Corrected total energy
-46.7255
eV
Raw total energy
-46.7255
eV

Electronic Structure

Indirect band gap
2.2791
eV
Direct band gap
2.3372
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC3_85_spg148

Decomposition

BeAgF3

Computed at

2023-07-02 22:52:39.116149

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: agm005758341).

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 agm005758341
data_agm005758341
_cell_length_a     5.53582
_cell_length_b     5.53456
_cell_length_c     6.41460
_cell_angle_alpha  64.35718
_cell_angle_beta   64.24847
_cell_angle_gamma  59.94163
_cell_volume       147.25828
_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
  Be1 Be 0.09524 0.09515 0.71632 1.00000
  Be2 Be 0.90476 0.90485 0.28368 1.00000
  Ag1 Ag 0.34741 0.34737 0.95720 1.00000
  Ag2 Ag 0.65259 0.65263 0.04280 1.00000
  F1 F 0.06085 0.83338 0.74108 1.00000
  F2 F 0.36688 0.06081 0.74048 1.00000
  F3 F 0.16697 0.63322 0.25883 1.00000
  F4 F 0.93915 0.16662 0.25892 1.00000
  F5 F 0.63312 0.93919 0.25952 1.00000
  F6 F 0.83303 0.36678 0.74117 1.00000
Get direct link