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Na5ZnO4

Alexandria ALEX

Alex-ID: agm014454747 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Na5ZnO4
Alex-ID
agm014454747
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
297.62
ų
Cell a
5.4661
Å
Cell b
7.2376
Å
Cell c
7.5231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5ZnO4
Na
10.00 · 50.0%
Zn
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-1.5049
eV/atom
Corrected total energy
-85.5101
eV
Raw total energy
-79.8918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.6685
Total magnetisation
2.1458
μB

Additional Information

Prototype ID

AB4C5_7_spg59

Decomposition

Na10Zn4O9 Na3O4 Na14Zn2O9

Computed at

2025-02-25 13:15:47

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: agm014454747).

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 agm014454747
data_agm014454747
_cell_length_a     5.46606
_cell_length_b     7.23757
_cell_length_c     7.52314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.62300
_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
  Na1 Na 0.75755 0.75893 0.80464 1.00000
  Na2 Na 0.75755 0.24107 0.80464 1.00000
  Na3 Na 0.31974 0.50000 0.00000 1.00000
  Na4 Na 0.75755 0.75893 0.19536 1.00000
  Na5 Na 0.75755 0.24107 0.19536 1.00000
  Na6 Na 0.24245 0.74107 0.30464 1.00000
  Na7 Na 0.24245 0.25893 0.30464 1.00000
  Na8 Na 0.68026 0.00000 0.50000 1.00000
  Na9 Na 0.24245 0.25893 0.69536 1.00000
  Na10 Na 0.24245 0.74107 0.69536 1.00000
  Zn1 Zn 0.28550 0.00000 0.00000 1.00000
  Zn2 Zn 0.71450 0.50000 0.50000 1.00000
  O1 O 0.47370 0.00000 0.77311 1.00000
  O2 O 0.09156 0.76854 0.00000 1.00000
  O3 O 0.09156 0.23146 0.00000 1.00000
  O4 O 0.47370 0.00000 0.22689 1.00000
  O5 O 0.52630 0.50000 0.27311 1.00000
  O6 O 0.90844 0.73146 0.50000 1.00000
  O7 O 0.90844 0.26854 0.50000 1.00000
  O8 O 0.52630 0.50000 0.72689 1.00000
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