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Na3Cr2SbO6

Alexandria ALEX

Alex-ID: agm002365601 · Space group: P-1 (#2)

Basic Information

Formula
Na3Cr2SbO6
Alex-ID
agm002365601
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.52
ų
Cell a
5.7004
Å
Cell b
5.8465
Å
Cell c
5.4772
Å
α angle
122.31
°
β angle
100.49
°
γ angle
95.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cr2SbO6
Sb
1.00 · 8.3%
Na
3.00 · 25.0%
O
6.00 · 50.0%
Cr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-1.9816
eV/atom
Corrected total energy
-80.8542
eV
Raw total energy
-72.6144
eV

Electronic Structure

Indirect band gap
0.4819
eV
Direct band gap
0.5796
eV
DOS at Fermi level
-0.0651
Total magnetisation
8.0002
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NaSbO2 NaCrO2

Computed at

2019-02-28 12:49:47

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: agm002365601).

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 agm002365601
data_agm002365601
_cell_length_a     5.70036
_cell_length_b     5.84651
_cell_length_c     5.47723
_cell_angle_alpha  122.30720
_cell_angle_beta   100.49095
_cell_angle_gamma  95.53541
_cell_volume       147.52215
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.49215 0.15989 0.82537 1.00000
  Na2 Na 0.50785 0.84011 0.17463 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  O1 O 0.77877 0.89812 0.60529 1.00000
  O2 O 0.21708 0.77832 0.75484 1.00000
  O3 O 0.22123 0.10188 0.39471 1.00000
  O4 O 0.81877 0.63456 0.94024 1.00000
  O5 O 0.78292 0.22168 0.24516 1.00000
  O6 O 0.18123 0.36544 0.05976 1.00000
  Cr1 Cr 0.00103 0.33403 0.66518 1.00000
  Cr2 Cr 0.99897 0.66597 0.33482 1.00000
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