Navigation

HEAS Data Platform · Materials Science Database

NaCO2

Alexandria ALEX

Alex-ID: agm005491157 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaCO2
Alex-ID
agm005491157
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
116.34
ų
Cell a
4.4360
Å
Cell b
4.4360
Å
Cell c
6.4953
Å
α angle
72.57
°
β angle
72.57
°
γ angle
84.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCO2
Na
2.00 · 25.0%
C
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4027
eV/atom
Formation energy
-1.4896
eV/atom
Corrected total energy
-52.8354
eV
Raw total energy
-50.0262
eV

Electronic Structure

Indirect band gap
0.0859
eV
Direct band gap
0.5045
eV
DOS at Fermi level
1.2610
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABC2_2385_spg15

Decomposition

Na2CO3 CO2 C

Computed at

2023-03-18 16:57:37.964311

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: agm005491157).

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 agm005491157
data_agm005491157
_cell_length_a     4.43600
_cell_length_b     4.43600
_cell_length_c     6.49529
_cell_angle_alpha  72.57398
_cell_angle_beta   72.57398
_cell_angle_gamma  84.05943
_cell_volume       116.33872
_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 0.19027 0.80973 0.25000 1.00000
  Na2 Na 0.80973 0.19027 0.75000 1.00000
  C1 C 0.69295 0.30705 0.25000 1.00000
  C2 C 0.30705 0.69295 0.75000 1.00000
  O1 O 0.66679 0.10879 0.15422 1.00000
  O2 O 0.89121 0.33321 0.34578 1.00000
  O3 O 0.33321 0.89121 0.84578 1.00000
  O4 O 0.10879 0.66679 0.65422 1.00000
Get direct link