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Be2ZnSnO6

Alexandria ALEX

Alex-ID: agm004975331 · Space group: C2/c (#15)

Basic Information

Formula
Be2ZnSnO6
Alex-ID
agm004975331
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
212.12
ų
Cell a
5.5140
Å
Cell b
6.6063
Å
Cell c
6.6063
Å
α angle
91.80
°
β angle
70.85
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2ZnSnO6
Be
4.00 · 20.0%
Zn
2.00 · 10.0%
Sn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-2.1391
eV/atom
Corrected total energy
-127.7467
eV
Raw total energy
-119.3192
eV

Electronic Structure

Indirect band gap
2.4618
eV
Direct band gap
2.6545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_427_spg15

Decomposition

ZnO6 SnO2 ZnO BeO

Computed at

2022-07-21 11:15:03.933060

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: agm004975331).

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 agm004975331
data_agm004975331
_cell_length_a     5.51399
_cell_length_b     6.60625
_cell_length_c     6.60625
_cell_angle_alpha  91.80255
_cell_angle_beta   70.84825
_cell_angle_gamma  70.84825
_cell_volume       212.11930
_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 0.33556 0.74469 0.58207 1.00000
  Be2 Be 0.16444 0.41793 0.25531 1.00000
  Be3 Be 0.66444 0.25531 0.41793 1.00000
  Be4 Be 0.83556 0.58207 0.74469 1.00000
  Zn1 Zn 0.25000 0.22919 0.77081 1.00000
  Zn2 Zn 0.75000 0.77081 0.22919 1.00000
  Sn1 Sn 0.25000 0.89496 0.10504 1.00000
  Sn2 Sn 0.75000 0.10504 0.89496 1.00000
  O1 O 0.18016 0.92318 0.80092 1.00000
  O2 O 0.31984 0.19908 0.07682 1.00000
  O3 O 0.81984 0.07682 0.19908 1.00000
  O4 O 0.68016 0.80092 0.92318 1.00000
  O5 O 0.36135 0.85848 0.37048 1.00000
  O6 O 0.13865 0.62952 0.14152 1.00000
  O7 O 0.63865 0.14152 0.62952 1.00000
  O8 O 0.86135 0.37048 0.85848 1.00000
  O9 O 0.17007 0.57228 0.61299 1.00000
  O10 O 0.32993 0.38701 0.42772 1.00000
  O11 O 0.82993 0.42772 0.38701 1.00000
  O12 O 0.67007 0.61299 0.57228 1.00000
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