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Na3Cr4O8

Alexandria ALEX

Alex-ID: agm008297977 · Space group: C2/m (#12)

Basic Information

Formula
Na3Cr4O8
Alex-ID
agm008297977
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.32
ų
Cell a
6.0202
Å
Cell b
6.0202
Å
Cell c
5.7065
Å
α angle
74.50
°
β angle
74.50
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cr4O8
Na
3.00 · 20.0%
Cr
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-2.2076
eV/atom
Corrected total energy
-115.2299
eV
Raw total energy
-101.5595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0839
eV
DOS at Fermi level
2.3429
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A3B4C8_10_spg8

Decomposition

NaCrO2 Na2CrO4 Cr2O3

Computed at

2024-04-23 16:13:23.887531

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: agm008297977).

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 agm008297977
data_agm008297977
_cell_length_a     6.02022
_cell_length_b     6.02022
_cell_length_c     5.70646
_cell_angle_alpha  74.50181
_cell_angle_beta   74.50181
_cell_angle_gamma  59.96529
_cell_volume       170.31575
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.25205 0.25205 0.49226 1.00000
  Cr2 Cr 0.74841 0.25159 0.50000 1.00000
  Cr3 Cr 0.74795 0.74795 0.50774 1.00000
  Cr4 Cr 0.25159 0.74841 0.50000 1.00000
  O1 O 0.88368 0.88368 0.69811 1.00000
  O2 O 0.38203 0.38203 0.68494 1.00000
  O3 O 0.11632 0.11632 0.30189 1.00000
  O4 O 0.61797 0.61797 0.31506 1.00000
  O5 O 0.38102 0.89256 0.68671 1.00000
  O6 O 0.89256 0.38102 0.68671 1.00000
  O7 O 0.61898 0.10744 0.31329 1.00000
  O8 O 0.10744 0.61898 0.31329 1.00000
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