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Na4Cr5O10

Alexandria ALEX

Alex-ID: agm008560575 · Space group: P-1 (#2)

Basic Information

Formula
Na4Cr5O10
Alex-ID
agm008560575
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.27
ų
Cell a
5.2215
Å
Cell b
5.6964
Å
Cell c
7.9680
Å
α angle
72.55
°
β angle
70.94
°
γ angle
81.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Cr5O10
Na
4.00 · 21.1%
Cr
5.00 · 26.3%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-2.2180
eV/atom
Corrected total energy
-145.1170
eV
Raw total energy
-128.0291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
4.3427
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A4B5C10_7_spg2

Decomposition

NaCrO2 Na2CrO4 Cr2O3

Computed at

2025-01-18 15:50:29

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: agm008560575).

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 agm008560575
data_agm008560575
_cell_length_a     5.22153
_cell_length_b     5.69640
_cell_length_c     7.96802
_cell_angle_alpha  72.54927
_cell_angle_beta   70.93974
_cell_angle_gamma  81.09313
_cell_volume       213.27069
_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 0.80868 0.99961 0.88338 1.00000
  Na2 Na 0.40527 0.99991 0.68922 1.00000
  Na3 Na 0.19132 0.00039 0.11662 1.00000
  Na4 Na 0.59473 0.00009 0.31078 1.00000
  Cr1 Cr 0.70316 0.49773 0.59945 1.00000
  Cr2 Cr 0.10041 0.50267 0.79872 1.00000
  Cr3 Cr 0.89959 0.49733 0.20128 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  Cr5 Cr 0.29684 0.50227 0.40055 1.00000
  O1 O 0.04931 0.31298 0.63811 1.00000
  O2 O 0.75056 0.68610 0.76309 1.00000
  O3 O 0.84677 0.30302 0.03902 1.00000
  O4 O 0.35929 0.68658 0.56281 1.00000
  O5 O 0.44637 0.30227 0.83935 1.00000
  O6 O 0.15323 0.69698 0.96098 1.00000
  O7 O 0.24944 0.31390 0.23691 1.00000
  O8 O 0.95069 0.68702 0.36189 1.00000
  O9 O 0.55363 0.69773 0.16065 1.00000
  O10 O 0.64071 0.31342 0.43719 1.00000
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