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Na3Cu2(CO3)4

Alexandria ALEX

Alex-ID: agm009396344 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na3Cu2(CO3)4
Alex-ID
agm009396344
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.99
ų
Cell a
5.8867
Å
Cell b
6.9264
Å
Cell c
8.5344
Å
α angle
85.01
°
β angle
110.05
°
γ angle
116.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cu2(CO3)4
Na
3.00 · 14.3%
Cu
2.00 · 9.5%
C
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.7285
eV/atom
Corrected total energy
-144.9695
eV
Raw total energy
-136.5420
eV

Electronic Structure

Indirect band gap
0.1174
eV
Direct band gap
0.4044
eV
DOS at Fermi level
2.0818
Total magnetisation
0.9809
μB

Additional Information

Prototype ID

A2B3C4D12_56_spg1

Decomposition

CuO5 Na2Cu(CO3)2 Cu3(CO4)2 CO2

Computed at

2025-03-13 18:42:57

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: agm009396344).

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 agm009396344
data_agm009396344
_cell_length_a     5.88670
_cell_length_b     6.92641
_cell_length_c     8.53439
_cell_angle_alpha  85.00922
_cell_angle_beta   110.04811
_cell_angle_gamma  116.74223
_cell_volume       290.98879
_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 0.22054 0.16527 0.63508 1.00000
  Na2 Na 0.34562 0.73374 0.36742 1.00000
  Na3 Na 0.74168 0.23905 0.12425 1.00000
  Cu1 Cu 0.96975 0.97795 0.98856 1.00000
  Cu2 Cu 0.79334 0.54557 0.52644 1.00000
  C1 C 0.64956 0.65321 0.74730 1.00000
  C2 C 0.75779 0.19057 0.74274 1.00000
  C3 C 0.90241 0.86611 0.29780 1.00000
  C4 C 0.38016 0.34159 0.21283 1.00000
  O1 O 0.64417 0.73456 0.87785 1.00000
  O2 O 0.93663 0.11261 0.78537 1.00000
  O3 O 0.63853 0.19638 0.83843 1.00000
  O4 O 0.42941 0.55115 0.62599 1.00000
  O5 O 0.88132 0.67972 0.74360 1.00000
  O6 O 0.71136 0.24959 0.58979 1.00000
  O7 O 0.01126 0.82472 0.45276 1.00000
  O8 O 0.21335 0.37810 0.25109 1.00000
  O9 O 0.64078 0.42718 0.29425 1.00000
  O10 O 0.70847 0.91394 0.25368 1.00000
  O11 O 0.02762 0.85870 0.19826 1.00000
  O12 O 0.31252 0.21291 0.08215 1.00000
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