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Na8CuO4

Alexandria ALEX

Alex-ID: agm097909896 · Space group: P1 (#1)

Basic Information

Formula
Na8CuO4
Alex-ID
agm097909896
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.00
ų
Cell a
3.5982
Å
Cell b
9.0042
Å
Cell c
8.5417
Å
α angle
63.41
°
β angle
89.16
°
γ angle
84.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8CuO4
Na
8.00 · 61.5%
Cu
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-1.1702
eV/atom
Corrected total energy
-49.7581
eV
Raw total energy
-46.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1280_spg1

Decomposition

Na2O Cu

Computed at

2025-06-17 19:12:28

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: agm097909896).

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 agm097909896
data_agm097909896
_cell_length_a     3.59820
_cell_length_b     9.00420
_cell_length_c     8.54169
_cell_angle_alpha  63.40894
_cell_angle_beta   89.15847
_cell_angle_gamma  84.08105
_cell_volume       245.99573
_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 0.24896 0.40325 0.07282 1.00000
  Na2 Na 0.15559 0.71116 0.09907 1.00000
  Na3 Na 0.24395 0.62371 0.54629 1.00000
  Na4 Na 0.20842 0.07219 0.67066 1.00000
  Na5 Na 0.68972 0.96189 0.40329 1.00000
  Na6 Na 0.75606 0.41043 0.38683 1.00000
  Na7 Na 0.79513 0.29601 0.76983 1.00000
  Na8 Na 0.71801 0.73548 0.78804 1.00000
  Cu1 Cu 0.49999 0.00910 0.02400 1.00000
  O1 O 0.00090 0.00948 0.98429 1.00000
  O2 O 0.70683 0.55304 0.08410 1.00000
  O3 O 0.27362 0.35795 0.57742 1.00000
  O4 O 0.20282 0.85631 0.59336 1.00000
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