Na5(CuO2)3
Alexandria ALEXAlex-ID: agm005259972 · Space group: P2_1/c (#14)
Basic Information
Formula
Na5(CuO2)3
Alex-ID
agm005259972
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
757.14
ų
Cell a
5.7030
Å
Cell b
8.2291
Å
Cell c
16.9881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.25
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5(CuO2)3
Na
20.00 · 35.7%
Cu
12.00 · 21.4%
O
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0137
eV/atom
Formation energy
-1.3558
eV/atom
Corrected total energy
-271.2223
eV
Raw total energy
-254.3673
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
16.9187
Total magnetisation
8.0901
μB
Additional Information
Prototype ID
A3B5C6_46_spg14
Decomposition
Na3(CuO2)2 Na3CuO3 NaCuO
Computed at
2024-10-08 02:11:13
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: agm005259972).
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 agm005259972
data_agm005259972
_cell_length_a 5.70297
_cell_length_b 8.22907
_cell_length_c 16.98815
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.25205
_cell_volume 757.14413
_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 0.27113 0.38921 0.63805 1.00000
Na2 Na 0.77113 0.88921 0.86195 1.00000
Na3 Na 0.72887 0.61079 0.36195 1.00000
Na4 Na 0.22887 0.11079 0.13805 1.00000
Na5 Na 0.22596 0.05833 0.54947 1.00000
Na6 Na 0.72596 0.55833 0.95053 1.00000
Na7 Na 0.77404 0.94167 0.45053 1.00000
Na8 Na 0.27404 0.44167 0.04947 1.00000
Na9 Na 0.26158 0.38052 0.45702 1.00000
Na10 Na 0.76158 0.88052 0.04298 1.00000
Na11 Na 0.73842 0.61948 0.54298 1.00000
Na12 Na 0.23842 0.11948 0.95702 1.00000
Na13 Na 0.22776 0.11150 0.77442 1.00000
Na14 Na 0.72776 0.61150 0.72558 1.00000
Na15 Na 0.77224 0.88850 0.22558 1.00000
Na16 Na 0.27224 0.38850 0.27442 1.00000
Na17 Na 0.20788 0.06303 0.34106 1.00000
Na18 Na 0.70788 0.56303 0.15894 1.00000
Na19 Na 0.79212 0.93697 0.65894 1.00000
Na20 Na 0.29212 0.43697 0.84106 1.00000
Cu1 Cu 0.74004 0.24392 0.29503 1.00000
Cu2 Cu 0.24004 0.74392 0.20497 1.00000
Cu3 Cu 0.25996 0.75608 0.70497 1.00000
Cu4 Cu 0.75996 0.25608 0.79503 1.00000
Cu5 Cu 0.73555 0.26207 0.62812 1.00000
Cu6 Cu 0.23555 0.76207 0.87188 1.00000
Cu7 Cu 0.26445 0.73793 0.37188 1.00000
Cu8 Cu 0.76445 0.23793 0.12812 1.00000
Cu9 Cu 0.72784 0.26140 0.46158 1.00000
Cu10 Cu 0.22784 0.76140 0.03842 1.00000
Cu11 Cu 0.27216 0.73860 0.53842 1.00000
Cu12 Cu 0.77216 0.23860 0.96158 1.00000
O1 O 0.54028 0.31867 0.54627 1.00000
O2 O 0.04028 0.81867 0.95373 1.00000
O3 O 0.45972 0.68133 0.45373 1.00000
O4 O 0.95972 0.18133 0.04627 1.00000
O5 O 0.55962 0.28793 0.20912 1.00000
O6 O 0.05962 0.78793 0.29088 1.00000
O7 O 0.44038 0.71207 0.79088 1.00000
O8 O 0.94038 0.21207 0.70912 1.00000
O9 O 0.56329 0.31836 0.71716 1.00000
O10 O 0.06329 0.81836 0.78284 1.00000
O11 O 0.43671 0.68164 0.28284 1.00000
O12 O 0.93671 0.18164 0.21716 1.00000
O13 O 0.91097 0.18845 0.54483 1.00000
O14 O 0.41097 0.68845 0.95517 1.00000
O15 O 0.08903 0.81155 0.45517 1.00000
O16 O 0.58903 0.31155 0.04483 1.00000
O17 O 0.54337 0.30898 0.37222 1.00000
O18 O 0.04337 0.80898 0.12778 1.00000
O19 O 0.45663 0.69102 0.62778 1.00000
O20 O 0.95663 0.19102 0.87222 1.00000
O21 O 0.92896 0.20372 0.37984 1.00000
O22 O 0.42896 0.70372 0.12016 1.00000
O23 O 0.07104 0.79628 0.62016 1.00000
O24 O 0.57104 0.29628 0.87984 1.00000
