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Na3Cr(FeO3)2

Alexandria ALEX

Alex-ID: agm033582650 · Space group: C2/m (#12)

Basic Information

Formula
Na3Cr(FeO3)2
Alex-ID
agm033582650
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.09
ų
Cell a
7.1418
Å
Cell b
7.1418
Å
Cell c
6.4566
Å
α angle
72.71
°
β angle
107.29
°
γ angle
155.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cr(FeO3)2
Na
3.00 · 25.0%
Cr
1.00 · 8.3%
Fe
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-2.0297
eV/atom
Corrected total energy
-84.6118
eV
Raw total energy
-72.9190
eV

Electronic Structure

Indirect band gap
1.8048
eV
Direct band gap
1.8670
eV
DOS at Fermi level
0.0000
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaFeO2 NaCrO2

Computed at

2025-02-06 06:05:19

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: agm033582650).

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 agm033582650
data_agm033582650
_cell_length_a     7.14176
_cell_length_b     7.14176
_cell_length_c     6.45663
_cell_angle_alpha  72.71183
_cell_angle_beta   107.28817
_cell_angle_gamma  155.30026
_cell_volume       131.08776
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.16644 0.83356 0.83422 1.00000
  Na3 Na 0.83356 0.16644 0.16578 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.83329 0.16671 0.66672 1.00000
  Fe2 Fe 0.16671 0.83329 0.33328 1.00000
  O1 O 0.65499 0.34501 0.11007 1.00000
  O2 O 0.34501 0.65499 0.88993 1.00000
  O3 O 0.32278 0.67722 0.44264 1.00000
  O4 O 0.67722 0.32278 0.55736 1.00000
  O5 O 0.98888 0.01112 0.78015 1.00000
  O6 O 0.01112 0.98888 0.21985 1.00000
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