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Y2(OF)3

Alexandria ALEX

Alex-ID: agm005492912 · Space group: P-6 (#174)

Basic Information

Formula
Y2(OF)3
Alex-ID
agm005492912
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
113.06
ų
Cell a
5.7929
Å
Cell b
5.7929
Å
Cell c
3.8902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(OF)3
Y
2.00 · 25.0%
O
3.00 · 37.5%
F
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3878
eV/atom
Formation energy
-3.1706
eV/atom
Corrected total energy
-57.4268
eV
Raw total energy
-55.3199
eV

Electronic Structure

Indirect band gap
1.1173
eV
Direct band gap
1.1716
eV
DOS at Fermi level
-0.0065
Total magnetisation
3.0021
μB

Additional Information

Prototype ID

A2B3C3_68_spg174

Decomposition

Y3O2F5 YO8 YF3

Computed at

2023-03-19 02:50:43.080004

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: agm005492912).

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 agm005492912
data_agm005492912
_cell_length_a     5.79294
_cell_length_b     5.79294
_cell_length_c     3.89022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.05815
_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
  Y2 Y 0.33333 0.66667 0.50000 1.00000
  O1 O 0.10386 0.44958 0.00000 1.00000
  O2 O 0.34572 0.89614 0.00000 1.00000
  O3 O 0.55042 0.65428 0.00000 1.00000
  F1 F 0.26957 0.23765 0.50000 1.00000
  F2 F 0.96807 0.73043 0.50000 1.00000
  F3 F 0.76235 0.03193 0.50000 1.00000
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