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Na2Cr(CO3)2

Alexandria ALEX

Alex-ID: agm002201995 · Space group: R-3 (#148)

Basic Information

Formula
Na2Cr(CO3)2
Alex-ID
agm002201995
Elements
4
Sites
11
Space group
R-3 (#148)
Crystal system
trigonal
Volume
123.53
ų
Cell a
5.0229
Å
Cell b
5.0229
Å
Cell c
6.3550
Å
α angle
66.71
°
β angle
66.71
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cr(CO3)2
Cr
1.00 · 9.1%
C
2.00 · 18.2%
O
6.00 · 54.5%
Na
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-1.9648
eV/atom
Corrected total energy
-82.0718
eV
Raw total energy
-75.8450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.8365
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

NaCr(CO3)2 Na2CO3 Cr2O3 C

Computed at

2018-07-14 14:10:03

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: agm002201995).

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 agm002201995
data_agm002201995
_cell_length_a     5.02287
_cell_length_b     5.02293
_cell_length_c     6.35502
_cell_angle_alpha  66.71079
_cell_angle_beta   66.70840
_cell_angle_gamma  59.99443
_cell_volume       123.53103
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  C1 C 0.58821 0.58825 0.23518 1.00000
  C2 C 0.41179 0.41175 0.76482 1.00000
  O1 O 0.34167 0.70099 0.76067 1.00000
  O2 O 0.19680 0.34165 0.76070 1.00000
  O3 O 0.70103 0.19677 0.76066 1.00000
  O4 O 0.65833 0.29901 0.23933 1.00000
  O5 O 0.29897 0.80323 0.23934 1.00000
  O6 O 0.80320 0.65835 0.23930 1.00000
  Na1 Na 0.19806 0.19807 0.40562 1.00000
  Na2 Na 0.80194 0.80193 0.59438 1.00000
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