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NdU(PN3)2

Alexandria ALEX

Alex-ID: agm014601356 · Space group: C2/c (#15)

Basic Information

Formula
NdU(PN3)2
Alex-ID
agm014601356
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
255.90
ų
Cell a
6.9799
Å
Cell b
6.9799
Å
Cell c
5.4105
Å
α angle
80.21
°
β angle
99.79
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdU(PN3)2
Nd
2.00 · 10.0%
U
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1648
eV/atom
Corrected total energy
-172.4857
eV
Raw total energy
-172.4857
eV

Electronic Structure

Indirect band gap
0.0743
eV
Direct band gap
0.0794
eV
DOS at Fermi level
4.7819
Total magnetisation
2.0018
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

NdU(PN3)2

Computed at

2024-12-19 10:44:43

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: agm014601356).

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 agm014601356
data_agm014601356
_cell_length_a     6.97989
_cell_length_b     6.97989
_cell_length_c     5.41050
_cell_angle_alpha  80.20883
_cell_angle_beta   99.79117
_cell_angle_gamma  92.93426
_cell_volume       255.90332
_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 0.16542 0.16542 0.25000 1.00000
  Nd2 Nd 0.83458 0.83458 0.75000 1.00000
  U1 U 0.60781 0.60781 0.25000 1.00000
  U2 U 0.39219 0.39219 0.75000 1.00000
  P1 P 0.87242 0.29839 0.72985 1.00000
  P2 P 0.29839 0.87242 0.77015 1.00000
  P3 P 0.12758 0.70161 0.27015 1.00000
  P4 P 0.70161 0.12758 0.22985 1.00000
  N1 N 0.63295 0.90346 0.31218 1.00000
  N2 N 0.90346 0.63295 0.18782 1.00000
  N3 N 0.36705 0.09654 0.68782 1.00000
  N4 N 0.09654 0.36705 0.81218 1.00000
  N5 N 0.86573 0.17540 0.48487 1.00000
  N6 N 0.17540 0.86573 0.01513 1.00000
  N7 N 0.13427 0.82460 0.51513 1.00000
  N8 N 0.82460 0.13427 0.98487 1.00000
  N9 N 0.52819 0.28655 0.15587 1.00000
  N10 N 0.28655 0.52819 0.34413 1.00000
  N11 N 0.47181 0.71345 0.84413 1.00000
  N12 N 0.71345 0.47181 0.65587 1.00000
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