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Na4C2O5

Alexandria ALEX

Alex-ID: agm005508544 · Space group: Cm (#8)

Basic Information

Formula
Na4C2O5
Alex-ID
agm005508544
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
140.84
ų
Cell a
5.0676
Å
Cell b
5.0676
Å
Cell c
6.2187
Å
α angle
81.36
°
β angle
81.36
°
γ angle
63.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4C2O5
Na
4.00 · 36.4%
C
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-1.7834
eV/atom
Corrected total energy
-68.1321
eV
Raw total energy
-64.6207
eV

Electronic Structure

Indirect band gap
2.7611
eV
Direct band gap
2.8060
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_117_spg8

Decomposition

Na2O Na2CO3 C

Computed at

2023-03-15 10:31:29.972224

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: agm005508544).

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 agm005508544
data_agm005508544
_cell_length_a     5.06762
_cell_length_b     5.06762
_cell_length_c     6.21870
_cell_angle_alpha  81.35950
_cell_angle_beta   81.35950
_cell_angle_gamma  63.63739
_cell_volume       140.83811
_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 0.00339 0.00339 0.00846 1.00000
  Na2 Na 0.33410 0.33410 0.73493 1.00000
  Na3 Na 0.66976 0.66976 0.26220 1.00000
  Na4 Na 0.00248 0.00248 0.50097 1.00000
  C1 C 0.31608 0.31608 0.25233 1.00000
  C2 C 0.66031 0.66031 0.76273 1.00000
  O1 O 0.59881 0.18405 0.28179 1.00000
  O2 O 0.18405 0.59881 0.28179 1.00000
  O3 O 0.80678 0.38525 0.72067 1.00000
  O4 O 0.38525 0.80678 0.72067 1.00000
  O5 O 0.78800 0.78800 0.84546 1.00000
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