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NaUCrO6

Alexandria ALEX

Alex-ID: agm005080645 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaUCrO6
Alex-ID
agm005080645
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
237.24
ų
Cell a
5.0467
Å
Cell b
5.0467
Å
Cell c
9.3150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUCrO6
Na
2.00 · 11.1%
U
2.00 · 11.1%
Cr
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
-2.5410
eV/atom
Corrected total energy
-149.6979
eV
Raw total energy
-137.2444
eV

Electronic Structure

Indirect band gap
0.2446
eV
Direct band gap
0.2446
eV
DOS at Fermi level
0.6329
Total magnetisation
1.9561
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Na4UCr3O14 Na2CrO4 UO3 Cr2O3

Computed at

2022-08-09 16:32:04.036453

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: agm005080645).

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 agm005080645
data_agm005080645
_cell_length_a     5.04666
_cell_length_b     5.04666
_cell_length_c     9.31498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.24087
_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 0.50000 0.50000 0.16546 1.00000
  Na2 Na 0.00000 0.00000 0.66546 1.00000
  U1 U 0.50000 0.50000 0.50211 1.00000
  U2 U 0.00000 0.00000 0.00211 1.00000
  Cr1 Cr 0.50000 0.50000 0.84616 1.00000
  Cr2 Cr 0.00000 0.00000 0.34616 1.00000
  O1 O 0.18931 0.81069 0.46185 1.00000
  O2 O 0.81069 0.18931 0.46185 1.00000
  O3 O 0.31069 0.31069 0.96185 1.00000
  O4 O 0.68931 0.68931 0.96185 1.00000
  O5 O 0.17188 0.82812 0.17353 1.00000
  O6 O 0.82812 0.17188 0.17353 1.00000
  O7 O 0.32812 0.32812 0.67353 1.00000
  O8 O 0.67188 0.67188 0.67353 1.00000
  O9 O 0.78746 0.21254 0.85776 1.00000
  O10 O 0.21254 0.78746 0.85776 1.00000
  O11 O 0.71254 0.71254 0.35776 1.00000
  O12 O 0.28746 0.28746 0.35776 1.00000
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