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NaCuO2

Alexandria ALEX

Alex-ID: agm005656302 · Space group: Imma (#74)

Basic Information

Formula
NaCuO2
Alex-ID
agm005656302
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
123.14
ų
Cell a
5.5615
Å
Cell b
5.5615
Å
Cell c
5.4377
Å
α angle
119.25
°
β angle
119.25
°
γ angle
88.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCuO2
Na
2.00 · 25.0%
Cu
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-1.2673
eV/atom
Corrected total energy
-40.9289
eV
Raw total energy
-38.1197
eV

Electronic Structure

Indirect band gap
0.5872
eV
Direct band gap
1.0976
eV
DOS at Fermi level
-0.1630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8302_spg74

Decomposition

NaCuO2

Computed at

2023-07-13 05:29:02.603951

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: agm005656302).

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 agm005656302
data_agm005656302
_cell_length_a     5.56155
_cell_length_b     5.56154
_cell_length_c     5.43775
_cell_angle_alpha  119.24985
_cell_angle_beta   119.24990
_cell_angle_gamma  88.27031
_cell_volume       123.13851
_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 0.88613 0.11387 0.25000 1.00000
  Na2 Na 0.11387 0.88613 0.75000 1.00000
  Cu1 Cu 0.51305 0.48695 0.75000 1.00000
  Cu2 Cu 0.48695 0.51305 0.25000 1.00000
  O1 O 0.71080 0.71120 0.71091 1.00000
  O2 O 0.28880 0.28920 0.78909 1.00000
  O3 O 0.71120 0.71080 0.21091 1.00000
  O4 O 0.28920 0.28880 0.28909 1.00000
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