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Pa2Zn2O7

Alexandria ALEX

Alex-ID: agm005569201 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Zn2O7
Alex-ID
agm005569201
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.45
ų
Cell a
5.6781
Å
Cell b
5.3242
Å
Cell c
5.6781
Å
α angle
96.53
°
β angle
78.48
°
γ angle
83.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Zn2O7
Pa
2.00 · 18.2%
Zn
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-3.0346
eV/atom
Corrected total energy
-89.6423
eV
Raw total energy
-84.7263
eV

Electronic Structure

Indirect band gap
1.4351
eV
Direct band gap
1.5026
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0955
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

Pa2O5 ZnO

Computed at

2023-06-04 22:18:15.991620

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: agm005569201).

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 agm005569201
data_agm005569201
_cell_length_a     5.67808
_cell_length_b     5.32421
_cell_length_c     5.67808
_cell_angle_alpha  96.53180
_cell_angle_beta   78.47613
_cell_angle_gamma  83.46820
_cell_volume       165.45310
_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
  Pa1 Pa 0.70477 0.50000 0.70477 1.00000
  Pa2 Pa 0.29523 0.50000 0.29523 1.00000
  Zn1 Zn 0.24107 0.06653 0.75893 1.00000
  Zn2 Zn 0.75893 0.93347 0.24107 1.00000
  O1 O 0.44043 0.29286 0.92208 1.00000
  O2 O 0.92208 0.70714 0.44043 1.00000
  O3 O 0.55957 0.70714 0.07792 1.00000
  O4 O 0.07792 0.29286 0.55957 1.00000
  O5 O 0.58479 0.27035 0.41521 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.41521 0.72965 0.58479 1.00000
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