Navigation

HEAS Data Platform · Materials Science Database

Na5Cu2O5

Alexandria ALEX

Alex-ID: agm003373397 · Space group: C2/m (#12)

Basic Information

Formula
Na5Cu2O5
Alex-ID
agm003373397
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.56
ų
Cell a
3.2739
Å
Cell b
5.5375
Å
Cell c
9.0335
Å
α angle
105.05
°
β angle
90.00
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Cu2O5
Na
5.00 · 41.7%
Cu
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-1.2649
eV/atom
Corrected total energy
-54.8851
eV
Raw total energy
-51.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.9354
Total magnetisation
3.0498
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

Na3CuO3 NaCuO

Computed at

2022-02-08 20:40:21.587967

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: agm003373397).

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 agm003373397
data_agm003373397
_cell_length_a     3.27394
_cell_length_b     5.53750
_cell_length_c     9.03348
_cell_angle_alpha  105.04706
_cell_angle_beta   90.00000
_cell_angle_gamma  107.19447
_cell_volume       150.56448
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.65678 0.31355 0.06474 1.00000
  Na3 Na 0.75490 0.50980 0.36622 1.00000
  Na4 Na 0.24510 0.49020 0.63378 1.00000
  Na5 Na 0.34322 0.68645 0.93526 1.00000
  Cu1 Cu 0.03545 0.07091 0.79366 1.00000
  Cu2 Cu 0.96455 0.92909 0.20634 1.00000
  O1 O 0.10598 0.21197 0.38409 1.00000
  O2 O 0.64909 0.29818 0.79995 1.00000
  O3 O 0.35091 0.70182 0.20005 1.00000
  O4 O 0.89402 0.78803 0.61591 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
Get direct link