Na8(CuO2)5

Alexandria ALEX

Alex-ID: agm008217876 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na8(CuO2)5

Alex-ID

agm008217876

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

317.13

Å³

Cell a

6.7763

Cell b

5.7140

Cell c

8.7736

α angle

109.61

β angle

93.41

γ angle

82.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na8(CuO2)5

8.00 · 34.8%

5.00 · 21.7%

10.00 · 43.5%

Energy & Stability

Energy above hull

0.0079

eV/atom

Formation energy

-1.3611

eV/atom

Corrected total energy

-112.2393

Raw total energy

-105.2164

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0119

DOS at Fermi level

7.8263

Total magnetisation

2.9231

μB

Additional Information

Prototype ID

A5B8C10_11_spg2

Decomposition

Na3(CuO2)2 Na3CuO3 NaCuO

Computed at

2024-04-23 00:05:32.604995

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: agm008217876).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008217876
data_agm008217876
_cell_length_a     6.77628
_cell_length_b     5.71402
_cell_length_c     8.77360
_cell_angle_alpha  109.61029
_cell_angle_beta   93.40810
_cell_angle_gamma  82.35881
_cell_volume       317.12610
_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 0.20012 0.93026 0.57306 1.00000
  Na2 Na 0.54283 0.61003 0.18226 1.00000
  Na3 Na 0.45717 0.38997 0.81774 1.00000
  Na4 Na 0.94202 0.49714 0.33093 1.00000
  Na5 Na 0.79988 0.06974 0.42694 1.00000
  Na6 Na 0.29688 0.97345 0.92498 1.00000
  Na7 Na 0.70312 0.02655 0.07502 1.00000
  Na8 Na 0.05798 0.50286 0.66907 1.00000
  Cu1 Cu 0.61497 0.69260 0.59530 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.82921 0.08438 0.79053 1.00000
  Cu4 Cu 0.38503 0.30740 0.40470 1.00000
  Cu5 Cu 0.17079 0.91562 0.20947 1.00000
  O1 O 0.07667 0.22177 0.81003 1.00000
  O2 O 0.63185 0.42987 0.38907 1.00000
  O3 O 0.23704 0.64603 0.01379 1.00000
  O4 O 0.76296 0.35397 0.98621 1.00000
  O5 O 0.86953 0.81426 0.58829 1.00000
  O6 O 0.36815 0.57013 0.61093 1.00000
  O7 O 0.41931 0.03431 0.20803 1.00000
  O8 O 0.92333 0.77823 0.18997 1.00000
  O9 O 0.58069 0.96569 0.79197 1.00000
  O10 O 0.13047 0.18574 0.41171 1.00000

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