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Na2Cu3O4

Alexandria ALEX

Alex-ID: agm002173451 · Space group: Immm (#71)

Basic Information

Formula
Na2Cu3O4
Alex-ID
agm002173451
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.09
ų
Cell a
2.9645
Å
Cell b
5.3799
Å
Cell c
7.1593
Å
α angle
112.19
°
β angle
101.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu3O4
Na
2.00 · 22.2%
O
4.00 · 44.4%
Cu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-1.1321
eV/atom
Corrected total energy
-45.1394
eV
Raw total energy
-42.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.4529
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C4_44_spg71

Decomposition

NaCuO2 Na(CuO)2

Computed at

2018-06-08 13:21:49

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: agm002173451).

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 agm002173451
data_agm002173451
_cell_length_a     2.96452
_cell_length_b     5.37994
_cell_length_c     7.15929
_cell_angle_alpha  112.18851
_cell_angle_beta   101.86523
_cell_angle_gamma  90.00169
_cell_volume       103.08748
_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 0.79765 0.29790 0.59613 1.00000
  Na2 Na 0.20235 0.70210 0.40387 1.00000
  O1 O 0.61368 0.87375 0.22413 1.00000
  O2 O 0.38632 0.12625 0.77587 1.00000
  O3 O 0.38662 0.64986 0.77651 1.00000
  O4 O 0.61338 0.35014 0.22349 1.00000
  Cu1 Cu 0.10509 0.10306 0.20626 1.00000
  Cu2 Cu 0.89491 0.89694 0.79374 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
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