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Ac3Zn2O8

Alexandria ALEX

Alex-ID: agm003357643 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Zn2O8
Alex-ID
agm003357643
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.44
ų
Cell a
5.5550
Å
Cell b
5.5550
Å
Cell c
7.9172
Å
α angle
69.46
°
β angle
69.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn2O8
Ac
3.00 · 23.1%
Zn
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2987
eV/atom
Formation energy
-2.5496
eV/atom
Corrected total energy
-87.6922
eV
Raw total energy
-82.0738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2015
Total magnetisation
2.7943
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

ZnO AcO2

Computed at

2022-02-03 09:02:57.117407

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: agm003357643).

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 agm003357643
data_agm003357643
_cell_length_a     5.55504
_cell_length_b     5.55504
_cell_length_c     7.91720
_cell_angle_alpha  69.46247
_cell_angle_beta   69.46247
_cell_angle_gamma  60.00000
_cell_volume       193.44291
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.79235 0.79235 0.62296 1.00000
  Ac3 Ac 0.20765 0.20765 0.37704 1.00000
  Zn1 Zn 0.59933 0.59933 0.20201 1.00000
  Zn2 Zn 0.40067 0.40067 0.79799 1.00000
  O1 O 0.68536 0.68536 0.94393 1.00000
  O2 O 0.31464 0.31464 0.05607 1.00000
  O3 O 0.20164 0.74219 0.31399 1.00000
  O4 O 0.74219 0.20164 0.31399 1.00000
  O5 O 0.74219 0.74219 0.31399 1.00000
  O6 O 0.25781 0.79836 0.68601 1.00000
  O7 O 0.79836 0.25781 0.68601 1.00000
  O8 O 0.25781 0.25781 0.68601 1.00000
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