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Na2Ca(CO3)2

Alexandria ALEX

Alex-ID: agm005260152 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Na2Ca(CO3)2
Alex-ID
agm005260152
Elements
4
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
278.41
ų
Cell a
5.1797
Å
Cell b
5.1797
Å
Cell c
11.9822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ca(CO3)2
Na
4.00 · 18.2%
Ca
2.00 · 9.1%
C
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-2.2387
eV/atom
Corrected total energy
-154.9252
eV
Raw total energy
-146.4977
eV

Electronic Structure

Indirect band gap
3.0305
eV
Direct band gap
3.0305
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_150_spg186

Decomposition

Na2Ca2(CO3)3 Na2CO3

Computed at

2023-05-08 20:13:54.895615

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: agm005260152).

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 agm005260152
data_agm005260152
_cell_length_a     5.17971
_cell_length_b     5.17971
_cell_length_c     11.98218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.40508
_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 0.66667 0.33333 0.69866 1.00000
  Na2 Na 0.33333 0.66667 0.19866 1.00000
  Na3 Na 0.66667 0.33333 0.35992 1.00000
  Na4 Na 0.33333 0.66667 0.85992 1.00000
  Ca1 Ca 0.00000 0.00000 0.03272 1.00000
  Ca2 Ca 0.00000 0.00000 0.53272 1.00000
  C1 C 0.66667 0.33333 0.00165 1.00000
  C2 C 0.33333 0.66667 0.50165 1.00000
  C3 C 0.00000 0.00000 0.74269 1.00000
  C4 C 0.00000 0.00000 0.24269 1.00000
  O1 O 0.52181 0.04362 0.00142 1.00000
  O2 O 0.52181 0.47819 0.00142 1.00000
  O3 O 0.47819 0.95638 0.50142 1.00000
  O4 O 0.95638 0.47819 0.00142 1.00000
  O5 O 0.47819 0.52181 0.50142 1.00000
  O6 O 0.04362 0.52181 0.50142 1.00000
  O7 O 0.14425 0.28850 0.73671 1.00000
  O8 O 0.14425 0.85575 0.73671 1.00000
  O9 O 0.85575 0.71150 0.23671 1.00000
  O10 O 0.71150 0.85575 0.73671 1.00000
  O11 O 0.85575 0.14425 0.23671 1.00000
  O12 O 0.28850 0.14425 0.23671 1.00000
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