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Na2Cr3O6

Alexandria ALEX

Alex-ID: agm005598967 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cr3O6
Alex-ID
agm005598967
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.25
ų
Cell a
5.1861
Å
Cell b
5.1837
Å
Cell c
5.7320
Å
α angle
81.35
°
β angle
72.50
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cr3O6
Na
2.00 · 18.2%
Cr
3.00 · 27.3%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-2.1932
eV/atom
Corrected total energy
-85.3829
eV
Raw total energy
-75.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
2.2720
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

NaCrO2 Na2CrO4 Cr2O3

Computed at

2023-06-12 18:23:42.251976

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: agm005598967).

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 agm005598967
data_agm005598967
_cell_length_a     5.18611
_cell_length_b     5.18365
_cell_length_c     5.73198
_cell_angle_alpha  81.34980
_cell_angle_beta   72.50271
_cell_angle_gamma  59.98432
_cell_volume       127.25359
_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 0.16698 0.66603 0.50000 1.00000
  Na2 Na 0.83302 0.33397 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.33496 0.33009 0.00000 1.00000
  Cr3 Cr 0.66504 0.66991 1.00000 1.00000
  O1 O 0.39503 0.66265 0.81385 1.00000
  O2 O 0.73330 1.00000 0.81269 1.00000
  O3 O 0.05768 0.33735 0.81385 1.00000
  O4 O 0.26670 0.00000 0.18731 1.00000
  O5 O 0.60497 0.33735 0.18615 1.00000
  O6 O 0.94232 0.66265 0.18615 1.00000
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