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NaCr5O8

Alexandria ALEX

Alex-ID: agm014658735 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
NaCr5O8
Alex-ID
agm014658735
Elements
3
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
628.96
ų
Cell a
8.5679
Å
Cell b
8.5679
Å
Cell c
8.5679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCr5O8
Na
4.00 · 7.1%
Cr
20.00 · 35.7%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-2.1261
eV/atom
Corrected total energy
-475.4663
eV
Raw total energy
-412.7330
eV

Electronic Structure

Indirect band gap
0.9233
eV
Direct band gap
0.9373
eV
DOS at Fermi level
-0.2440
Total magnetisation
59.9999
μB

Additional Information

Prototype ID

AB5C8_9_spg212

Decomposition

NaCrO2 Cr2O3

Computed at

2024-08-07 05:46:06.904063

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: agm014658735).

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 agm014658735
data_agm014658735
_cell_length_a     8.56791
_cell_length_b     8.56791
_cell_length_c     8.56791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       628.96244
_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 0.12500 0.87500 0.37500 1.00000
  Na2 Na 0.37500 0.12500 0.87500 1.00000
  Na3 Na 0.62500 0.62500 0.62500 1.00000
  Na4 Na 0.87500 0.37500 0.12500 1.00000
  Cr1 Cr 0.00433 0.00433 0.00433 1.00000
  Cr2 Cr 0.99567 0.50433 0.49567 1.00000
  Cr3 Cr 0.12488 0.12512 0.62500 1.00000
  Cr4 Cr 0.12512 0.62500 0.12488 1.00000
  Cr5 Cr 0.12500 0.37512 0.87488 1.00000
  Cr6 Cr 0.24567 0.24567 0.24567 1.00000
  Cr7 Cr 0.25433 0.75433 0.74567 1.00000
  Cr8 Cr 0.37488 0.37500 0.62488 1.00000
  Cr9 Cr 0.37500 0.62488 0.37488 1.00000
  Cr10 Cr 0.37512 0.87488 0.12500 1.00000
  Cr11 Cr 0.49567 0.99567 0.50433 1.00000
  Cr12 Cr 0.50433 0.49567 0.99567 1.00000
  Cr13 Cr 0.62500 0.12488 0.12512 1.00000
  Cr14 Cr 0.62488 0.37488 0.37500 1.00000
  Cr15 Cr 0.62512 0.87500 0.87512 1.00000
  Cr16 Cr 0.74567 0.25433 0.75433 1.00000
  Cr17 Cr 0.75433 0.74567 0.25433 1.00000
  Cr18 Cr 0.87488 0.12500 0.37512 1.00000
  Cr19 Cr 0.87512 0.62512 0.87500 1.00000
  Cr20 Cr 0.87500 0.87512 0.62512 1.00000
  O1 O 0.14051 0.38600 0.10988 1.00000
  O2 O 0.14007 0.35993 0.64007 1.00000
  O3 O 0.14012 0.86399 0.10949 1.00000
  O4 O 0.10988 0.14051 0.38600 1.00000
  O5 O 0.11399 0.89012 0.64051 1.00000
  O6 O 0.10949 0.14012 0.86399 1.00000
  O7 O 0.13600 0.60949 0.35988 1.00000
  O8 O 0.10993 0.60993 0.89007 1.00000
  O9 O 0.38600 0.10988 0.14051 1.00000
  O10 O 0.39007 0.39007 0.39007 1.00000
  O11 O 0.35988 0.13600 0.60949 1.00000
  O12 O 0.36400 0.39051 0.85988 1.00000
  O13 O 0.35993 0.64007 0.14007 1.00000
  O14 O 0.39051 0.85988 0.36400 1.00000
  O15 O 0.35949 0.61399 0.60988 1.00000
  O16 O 0.39012 0.85949 0.88601 1.00000
  O17 O 0.64007 0.14007 0.35993 1.00000
  O18 O 0.60949 0.35988 0.13600 1.00000
  O19 O 0.60988 0.35949 0.61399 1.00000
  O20 O 0.61399 0.60988 0.35949 1.00000
  O21 O 0.64051 0.11399 0.89012 1.00000
  O22 O 0.64012 0.63601 0.89051 1.00000
  O23 O 0.60993 0.89007 0.10993 1.00000
  O24 O 0.63601 0.89051 0.64012 1.00000
  O25 O 0.86399 0.10949 0.14012 1.00000
  O26 O 0.89007 0.10993 0.60993 1.00000
  O27 O 0.85988 0.36400 0.39051 1.00000
  O28 O 0.89012 0.64051 0.11399 1.00000
  O29 O 0.89051 0.64012 0.63601 1.00000
  O30 O 0.88601 0.39012 0.85949 1.00000
  O31 O 0.85949 0.88601 0.39012 1.00000
  O32 O 0.85993 0.85993 0.85993 1.00000
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