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ZnBO2F

Alexandria ALEX

Alex-ID: agm005004841 · Space group: P2_1/m (#11)

Basic Information

Formula
ZnBO2F
Alex-ID
agm005004841
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
116.79
ų
Cell a
3.5631
Å
Cell b
5.9163
Å
Cell c
5.5759
Å
α angle
83.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBO2F
Zn
2.00 · 20.0%
B
2.00 · 20.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-2.4016
eV/atom
Corrected total energy
-62.6011
eV
Raw total energy
-59.7919
eV

Electronic Structure

Indirect band gap
3.1550
eV
Direct band gap
3.1744
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1626_spg11

Decomposition

ZnB4O7 Zn4B6O13 ZnF2

Computed at

2022-07-03 22:29:42.148461

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: agm005004841).

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 agm005004841
data_agm005004841
_cell_length_a     3.56314
_cell_length_b     5.91628
_cell_length_c     5.57592
_cell_angle_alpha  83.50742
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.78939
_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
  Zn1 Zn 0.25000 0.80482 0.62546 1.00000
  Zn2 Zn 0.75000 0.19518 0.37454 1.00000
  B1 B 0.25000 0.28621 0.78925 1.00000
  B2 B 0.75000 0.71379 0.21075 1.00000
  O1 O 0.75000 0.85823 0.39583 1.00000
  O2 O 0.25000 0.14177 0.60417 1.00000
  O3 O 0.75000 0.49275 0.24041 1.00000
  O4 O 0.25000 0.50725 0.75959 1.00000
  F1 F 0.25000 0.16963 0.02249 1.00000
  F2 F 0.75000 0.83037 0.97751 1.00000
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