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BeZn3O3

Alexandria ALEX

Alex-ID: agm004450656 · Space group: Pm-3n (#223)

Basic Information

Formula
BeZn3O3
Alex-ID
agm004450656
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
187.51
ų
Cell a
5.7236
Å
Cell b
5.7236
Å
Cell c
5.7236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeZn3O3
Be
2.00 · 14.3%
Zn
6.00 · 42.9%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.9227
eV/atom
Formation energy
-0.9850
eV/atom
Corrected total energy
-58.6611
eV
Raw total energy
-54.4474
eV

Electronic Structure

Indirect band gap
0.5615
eV
Direct band gap
1.0465
eV
DOS at Fermi level
-0.0079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

ZnO Zn BeO

Computed at

2022-05-29 13:44:57.384869

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: agm004450656).

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 agm004450656
data_agm004450656
_cell_length_a     5.72364
_cell_length_b     5.72364
_cell_length_c     5.72364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.50676
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.25000 0.00000 0.50000 1.00000
  Zn2 Zn 0.75000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.25000 1.00000
  Zn4 Zn 0.00000 0.50000 0.75000 1.00000
  Zn5 Zn 0.50000 0.25000 0.00000 1.00000
  Zn6 Zn 0.50000 0.75000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.00000 1.00000
  O2 O 0.75000 0.50000 0.00000 1.00000
  O3 O 0.50000 0.00000 0.25000 1.00000
  O4 O 0.50000 0.00000 0.75000 1.00000
  O5 O 0.00000 0.25000 0.50000 1.00000
  O6 O 0.00000 0.75000 0.50000 1.00000
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