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Na(CO2)3

Alexandria ALEX

Alex-ID: agm003569971 · Space group: R3m (#160)

Basic Information

Formula
Na(CO2)3
Alex-ID
agm003569971
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
156.53
ų
Cell a
3.5138
Å
Cell b
7.2671
Å
Cell c
7.2671
Å
α angle
117.45
°
β angle
99.28
°
γ angle
99.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CO2)3
Na
1.00 · 10.0%
C
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2684
eV/atom
Formation energy
-1.5501
eV/atom
Corrected total energy
-74.2413
eV
Raw total energy
-70.0276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_366_spg160

Decomposition

Na2CO3 CO2 C

Computed at

2022-03-28 05:24:20.909621

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: agm003569971).

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 agm003569971
data_agm003569971
_cell_length_a     3.51380
_cell_length_b     7.26708
_cell_length_c     7.26708
_cell_angle_alpha  117.45387
_cell_angle_beta   99.27506
_cell_angle_gamma  99.27506
_cell_volume       156.52949
_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 0.24394 0.00000 0.00000 1.00000
  C1 C 0.92100 0.41132 0.00000 1.00000
  C2 C 0.92100 0.00000 0.41132 1.00000
  C3 C 0.50968 0.58868 0.58868 1.00000
  O1 O 0.14946 1.00000 0.55137 1.00000
  O2 O 0.14946 0.55137 1.00000 1.00000
  O3 O 0.80487 1.00000 0.24627 1.00000
  O4 O 0.80487 0.24627 1.00000 1.00000
  O5 O 0.55860 0.75373 0.75373 1.00000
  O6 O 0.59810 0.44863 0.44863 1.00000
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