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Nd4UO10

Alexandria ALEX

Alex-ID: agm005995000 · Space group: I4/m (#87)

Basic Information

Formula
Nd4UO10
Alex-ID
agm005995000
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
214.87
ų
Cell a
5.5100
Å
Cell b
6.8255
Å
Cell c
6.8255
Å
α angle
80.62
°
β angle
66.19
°
γ angle
66.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4UO10
Nd
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-3.5239
eV/atom
Corrected total energy
-132.8183
eV
Raw total energy
-125.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
10.8314
Total magnetisation
2.0439
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Nd2UO6 NdO2

Computed at

2023-08-08 10:09:30.483090

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: agm005995000).

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 agm005995000
data_agm005995000
_cell_length_a     5.50996
_cell_length_b     6.82549
_cell_length_c     6.82549
_cell_angle_alpha  80.62368
_cell_angle_beta   66.19462
_cell_angle_gamma  66.19462
_cell_volume       214.87393
_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 0.40044 0.80033 0.39879 1.00000
  Nd2 Nd 0.79923 0.60121 0.80033 1.00000
  Nd3 Nd 0.20077 0.39879 0.19967 1.00000
  Nd4 Nd 0.59956 0.19967 0.60121 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67310 0.27905 0.91012 1.00000
  O3 O 0.04785 0.08988 0.27905 1.00000
  O4 O 0.41678 0.91012 0.72095 1.00000
  O5 O 0.86227 0.72095 0.08988 1.00000
  O6 O 0.32690 0.72095 0.08988 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13773 0.27905 0.91012 1.00000
  O9 O 0.58322 0.08988 0.27905 1.00000
  O10 O 0.95215 0.91012 0.72095 1.00000
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