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HEAS Data Platform · Materials Science Database

SrAc2ZnO5

Alexandria ALEX

Alex-ID: agm005145409 · Space group: I4/mcm (#140)

Basic Information

Formula
SrAc2ZnO5
Alex-ID
agm005145409
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
294.00
ų
Cell a
7.1182
Å
Cell b
7.1182
Å
Cell c
7.6813
Å
α angle
117.60
°
β angle
117.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc2ZnO5
Sr
2.00 · 11.1%
Ac
4.00 · 22.2%
Zn
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-3.0946
eV/atom
Corrected total energy
-127.6540
eV
Raw total energy
-120.6311
eV

Electronic Structure

Indirect band gap
3.1485
eV
Direct band gap
3.1485
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

SrZnO2 Ac2O3

Computed at

2023-01-17 16:58:13.880197

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: agm005145409).

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 agm005145409
data_agm005145409
_cell_length_a     7.11817
_cell_length_b     7.11817
_cell_length_c     7.68126
_cell_angle_alpha  117.60327
_cell_angle_beta   117.60327
_cell_angle_gamma  90.00000
_cell_volume       293.99705
_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
  Sr1 Sr 0.25000 0.25000 0.50000 1.00000
  Sr2 Sr 0.75000 0.75000 0.50000 1.00000
  Ac1 Ac 0.17323 0.32677 0.00000 1.00000
  Ac2 Ac 0.67323 0.17323 0.00000 1.00000
  Ac3 Ac 0.32677 0.82677 1.00000 1.00000
  Ac4 Ac 0.82677 0.67323 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99012 0.49012 0.27565 1.00000
  O2 O 0.71447 0.21447 0.72435 1.00000
  O3 O 0.00988 0.50988 0.72435 1.00000
  O4 O 0.21447 0.00988 0.72435 1.00000
  O5 O 0.50988 0.71447 0.72435 1.00000
  O6 O 0.78553 0.99012 0.27565 1.00000
  O7 O 0.49012 0.28553 0.27565 1.00000
  O8 O 0.28553 0.78553 0.27565 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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