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HEAS Data Platform · Materials Science Database

YB2F8

Alexandria ALEX

Alex-ID: agm003523329 · Space group: C2/m (#12)

Basic Information

Formula
YB2F8
Alex-ID
agm003523329
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.73
ų
Cell a
5.3979
Å
Cell b
6.8347
Å
Cell c
6.8347
Å
α angle
41.85
°
β angle
77.61
°
γ angle
77.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YB2F8
Y
1.00 · 9.1%
B
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
-3.2597
eV/atom
Corrected total energy
-67.0385
eV
Raw total energy
-67.0385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
1.2287
Total magnetisation
0.2148
μB

Additional Information

Prototype ID

AB2C8_363_spg12

Decomposition

YB3F12 B YF3

Computed at

2022-04-24 20:34:21.215486

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: agm003523329).

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 agm003523329
data_agm003523329
_cell_length_a     5.39793
_cell_length_b     6.83470
_cell_length_c     6.83470
_cell_angle_alpha  41.84730
_cell_angle_beta   77.61008
_cell_angle_gamma  77.61008
_cell_volume       163.72546
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  B1 B 0.66162 0.83955 0.83955 1.00000
  B2 B 0.33838 0.16045 0.16045 1.00000
  F1 F 0.22624 0.34589 0.88989 1.00000
  F2 F 0.77376 0.11011 0.65411 1.00000
  F3 F 0.38964 0.88954 0.88954 1.00000
  F4 F 0.61036 0.11046 0.11046 1.00000
  F5 F 0.22624 0.88989 0.34589 1.00000
  F6 F 0.77376 0.65411 0.11011 1.00000
  F7 F 0.69943 0.73081 0.73081 1.00000
  F8 F 0.30057 0.26919 0.26919 1.00000
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