Navigation

HEAS Data Platform · Materials Science Database

Na4U3PdN8

Alexandria ALEX

Alex-ID: agm004736089 · Space group: C2/m (#12)

Basic Information

Formula
Na4U3PdN8
Alex-ID
agm004736089
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.23
ų
Cell a
6.5928
Å
Cell b
6.7222
Å
Cell c
7.0493
Å
α angle
118.25
°
β angle
117.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4U3PdN8
Na
4.00 · 25.0%
U
3.00 · 18.8%
Pd
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.9564
eV/atom
Corrected total energy
-123.2555
eV
Raw total energy
-123.2555
eV

Electronic Structure

Indirect band gap
0.6330
eV
Direct band gap
0.6360
eV
DOS at Fermi level
-0.2139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaPd2 UN2 Na5U3N8 NaN3

Computed at

2022-07-08 08:50:29.804761

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: agm004736089).

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 agm004736089
data_agm004736089
_cell_length_a     6.59283
_cell_length_b     6.72219
_cell_length_c     7.04931
_cell_angle_alpha  118.24860
_cell_angle_beta   117.88007
_cell_angle_gamma  90.00000
_cell_volume       233.22787
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  N1 N 0.22375 0.67074 0.93451 1.00000
  N2 N 0.27695 0.71606 0.55391 1.00000
  N3 N 0.27286 0.30881 0.54572 1.00000
  N4 N 0.71076 0.67074 0.93451 1.00000
  N5 N 0.28924 0.32926 0.06549 1.00000
  N6 N 0.72714 0.69119 0.45428 1.00000
  N7 N 0.72305 0.28394 0.44609 1.00000
  N8 N 0.77625 0.32926 0.06549 1.00000
Get direct link