Na6CrNi3(SbO6)2

Alexandria ALEX

Alex-ID: agm010854085 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Na6CrNi3(SbO6)2

Alex-ID

agm010854085

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

274.50

Å³

Cell a

9.4330

Cell b

5.3767

Cell c

5.6869

α angle

72.12

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6CrNi3(SbO6)2

6.00 · 25.0%

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0587

eV/atom

Formation energy

-1.7553

eV/atom

Corrected total energy

-144.7599

Raw total energy

-127.8274

Electronic Structure

Indirect band gap

0.1725

Direct band gap

0.1891

DOS at Fermi level

2.4288

Total magnetisation

9.9961

μB

Additional Information

Prototype ID

AB2C3D6E12_4_spg3

Decomposition

Na3SbO4 Na3Ni2SbO6 NaSbO3 NaCrO2 Ni

Computed at

2024-04-08 05:18:23

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: agm010854085).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010854085
data_agm010854085
_cell_length_a     9.43296
_cell_length_b     5.37668
_cell_length_c     5.68691
_cell_angle_alpha  72.12413
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.50458
_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 0.99589 0.50000 0.00000 1.00000
  Na2 Na 0.82592 0.00000 0.00000 1.00000
  Na3 Na 0.16967 0.00000 0.00000 1.00000
  Na4 Na 0.50361 0.00000 0.00000 1.00000
  Na5 Na 0.32568 0.50000 0.00000 1.00000
  Na6 Na 0.67705 0.50000 0.00000 1.00000
  Cr1 Cr 0.33521 0.00000 0.50000 1.00000
  Ni1 Ni 0.16312 0.50000 0.50000 1.00000
  Ni2 Ni 0.83385 0.50000 0.50000 1.00000
  Ni3 Ni 0.66879 0.00000 0.50000 1.00000
  Sb1 Sb 0.99714 0.00000 0.50000 1.00000
  Sb2 Sb 0.50489 0.50000 0.50000 1.00000
  O1 O 0.15027 0.23250 0.29083 1.00000
  O2 O 0.99885 0.25092 0.70418 1.00000
  O3 O 0.99885 0.74908 0.29582 1.00000
  O4 O 0.83936 0.22598 0.29726 1.00000
  O5 O 0.15027 0.76750 0.70917 1.00000
  O6 O 0.83936 0.77402 0.70274 1.00000
  O7 O 0.66059 0.72945 0.29633 1.00000
  O8 O 0.50754 0.73991 0.71210 1.00000
  O9 O 0.50754 0.26009 0.28790 1.00000
  O10 O 0.34298 0.72835 0.30073 1.00000
  O11 O 0.66059 0.27055 0.70367 1.00000
  O12 O 0.34298 0.27165 0.69927 1.00000

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