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Nd3U11

Alexandria ALEX

Alex-ID: agm012117630 · Space group: P1 (#1)

Basic Information

Formula
Nd3U11
Alex-ID
agm012117630
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.11
ų
Cell a
6.0658
Å
Cell b
7.6283
Å
Cell c
8.1120
Å
α angle
98.17
°
β angle
101.33
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3U11
Nd
3.00 · 21.4%
U
11.00 · 78.6%

Energy & Stability

Energy above hull
0.2911
eV/atom
Formation energy
0.2911
eV/atom
Corrected total energy
-134.4111
eV
Raw total energy
-134.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.6583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B11_174_spg1

Decomposition

U Nd

Computed at

2024-07-11 06:20:44.953003

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: agm012117630).

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 agm012117630
data_agm012117630
_cell_length_a     6.06576
_cell_length_b     7.62833
_cell_length_c     8.11200
_cell_angle_alpha  98.17339
_cell_angle_beta   101.32920
_cell_angle_gamma  109.47576
_cell_volume       338.11458
_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 0.09814 0.92406 0.13930 1.00000
  Nd2 Nd 0.50425 0.79438 0.38113 1.00000
  Nd3 Nd 0.53231 0.24269 0.51530 1.00000
  U1 U 0.55602 0.65092 0.96081 1.00000
  U2 U 0.40781 0.27003 0.92559 1.00000
  U3 U 0.98065 0.46917 0.92047 1.00000
  U4 U 0.71367 0.19928 0.15821 1.00000
  U5 U 0.32418 0.82288 0.75778 1.00000
  U6 U 0.22681 0.37924 0.16578 1.00000
  U7 U 0.77403 0.65282 0.72592 1.00000
  U8 U 0.81713 0.08098 0.82882 1.00000
  U9 U 0.06135 0.99736 0.62765 1.00000
  U10 U 0.13512 0.47227 0.57024 1.00000
  U11 U 0.86854 0.54391 0.32300 1.00000
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