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BaZn2(BO3)2

Alexandria ALEX

Alex-ID: agm004574792 · Space group: P-1 (#2)

Basic Information

Formula
BaZn2(BO3)2
Alex-ID
agm004574792
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.42
ų
Cell a
5.2235
Å
Cell b
5.0471
Å
Cell c
6.9748
Å
α angle
106.89
°
β angle
93.67
°
γ angle
61.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn2(BO3)2
Ba
1.00 · 9.1%
Zn
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-2.5867
eV/atom
Corrected total energy
-76.0369
eV
Raw total energy
-71.8231
eV

Electronic Structure

Indirect band gap
3.0750
eV
Direct band gap
3.5752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_297_spg2

Decomposition

Ba(BO2)2 ZnO

Computed at

2022-06-23 06:21:50.466185

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: agm004574792).

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 agm004574792
data_agm004574792
_cell_length_a     5.22354
_cell_length_b     5.04711
_cell_length_c     6.97476
_cell_angle_alpha  106.88512
_cell_angle_beta   93.66661
_cell_angle_gamma  61.75671
_cell_volume       154.41582
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.80795 0.43658 0.85785 1.00000
  Zn2 Zn 0.19205 0.56342 0.14215 1.00000
  B1 B 0.18199 0.74039 0.77849 1.00000
  B2 B 0.81801 0.25961 0.22151 1.00000
  O1 O 0.46254 0.68780 0.74717 1.00000
  O2 O 0.84968 0.48612 0.15829 1.00000
  O3 O 0.94565 0.98219 0.73084 1.00000
  O4 O 0.15032 0.51388 0.84171 1.00000
  O5 O 0.05435 0.01781 0.26916 1.00000
  O6 O 0.53746 0.31220 0.25283 1.00000
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