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NdU2O6

Alexandria ALEX

Alex-ID: agm017185702 · Space group: Immm (#71)

Basic Information

Formula
NdU2O6
Alex-ID
agm017185702
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.34
ų
Cell a
6.6344
Å
Cell b
6.6344
Å
Cell c
6.6344
Å
α angle
146.06
°
β angle
131.28
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdU2O6
Nd
1.00 · 11.1%
U
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-3.8277
eV/atom
Corrected total energy
-91.5475
eV
Raw total energy
-87.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.0445
Total magnetisation
3.0012
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

NdU2O6

Computed at

2025-02-02 21:16:16

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: agm017185702).

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 agm017185702
data_agm017185702
_cell_length_a     6.63441
_cell_length_b     6.63441
_cell_length_c     6.63441
_cell_angle_alpha  146.06339
_cell_angle_beta   131.28150
_cell_angle_gamma  60.69788
_cell_volume       121.33506
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  U1 U 0.33385 0.33385 0.00000 1.00000
  U2 U 0.66615 0.66615 0.00000 1.00000
  O1 O 0.08461 0.82633 0.25829 1.00000
  O2 O 0.43196 0.17367 0.25829 1.00000
  O3 O 0.91539 0.17367 0.74171 1.00000
  O4 O 0.26705 0.50000 0.76705 1.00000
  O5 O 0.56804 0.82633 0.74171 1.00000
  O6 O 0.73295 0.50000 0.23295 1.00000
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