Navigation

HEAS Data Platform · Materials Science Database

Y2BiO4F

Alexandria ALEX

Alex-ID: agm004770646 · Space group: C2/m (#12)

Basic Information

Formula
Y2BiO4F
Alex-ID
agm004770646
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.40
ų
Cell a
3.4013
Å
Cell b
5.7767
Å
Cell c
7.0049
Å
α angle
60.24
°
β angle
75.95
°
γ angle
72.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BiO4F
Y
2.00 · 25.0%
Bi
1.00 · 12.5%
O
4.00 · 50.0%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-3.1837
eV/atom
Corrected total energy
-63.5299
eV
Raw total energy
-60.7208
eV

Electronic Structure

Indirect band gap
1.6841
eV
Direct band gap
1.7416
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_430_spg12

Decomposition

YOF Bi2O3 Y2O3

Computed at

2022-07-18 18:42:20.798314

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: agm004770646).

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 agm004770646
data_agm004770646
_cell_length_a     3.40130
_cell_length_b     5.77673
_cell_length_c     7.00488
_cell_angle_alpha  60.23551
_cell_angle_beta   75.94930
_cell_angle_gamma  72.87867
_cell_volume       113.40491
_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 0.80690 0.68915 0.69705 1.00000
  Y2 Y 0.19310 0.31085 0.30295 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18220 0.96791 0.66769 1.00000
  O2 O 0.36215 0.34428 0.93143 1.00000
  O3 O 0.81780 0.03209 0.33231 1.00000
  O4 O 0.63785 0.65572 0.06857 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
Get direct link