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Nd8UNi4

Alexandria ALEX

Alex-ID: agm097409347 · Space group: Pm (#6)

Basic Information

Formula
Nd8UNi4
Alex-ID
agm097409347
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
342.05
ų
Cell a
3.7415
Å
Cell b
9.8601
Å
Cell c
10.9463
Å
α angle
57.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8UNi4
Nd
8.00 · 61.5%
U
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.0935
eV/atom
Corrected total energy
-73.8181
eV
Raw total energy
-73.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.2864
Total magnetisation
2.0434
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Nd3Ni U NdNi

Computed at

2025-06-17 08:34:08

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: agm097409347).

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 agm097409347
data_agm097409347
_cell_length_a     3.74148
_cell_length_b     9.86006
_cell_length_c     10.94635
_cell_angle_alpha  57.88854
_cell_angle_beta   89.99512
_cell_angle_gamma  89.99693
_cell_volume       342.04504
_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 0.46164 0.04719 0.31928 1.00000
  Nd2 Nd 0.46158 0.62920 0.06780 1.00000
  Nd3 Nd 0.46165 0.64125 0.66532 1.00000
  Nd4 Nd 0.96136 0.29295 0.71539 1.00000
  Nd5 Nd 0.96149 0.72887 0.31550 1.00000
  Nd6 Nd 0.96142 0.31716 0.38796 1.00000
  Nd7 Nd 0.96199 0.34776 0.00227 1.00000
  Nd8 Nd 0.46152 0.98546 0.70406 1.00000
  U1 U 0.46145 0.03664 0.01331 1.00000
  Ni1 Ni 0.96144 0.89435 0.95997 1.00000
  Ni2 Ni 0.96156 0.71818 0.83191 1.00000
  Ni3 Ni 0.46135 0.46621 0.47093 1.00000
  Ni4 Ni 0.96154 0.89477 0.54631 1.00000
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