Navigation

HEAS Data Platform · Materials Science Database

NaUPdSe4

Alexandria ALEX

Alex-ID: agm005053014 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaUPdSe4
Alex-ID
agm005053014
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
343.71
ų
Cell a
7.2173
Å
Cell b
5.6291
Å
Cell c
9.2802
Å
α angle
90.00
°
β angle
114.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUPdSe4
Na
2.00 · 14.3%
U
2.00 · 14.3%
Pd
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.7810
eV/atom
Corrected total energy
-74.4583
eV
Raw total energy
-74.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.5659
Total magnetisation
1.1269
μB

Additional Information

Prototype ID

ABCD4_591_spg11

Decomposition

Na3(USe3)2 PdSe2 U(Pd3Se4)2 USe3

Computed at

2022-07-15 16:37:17.225402

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: agm005053014).

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 agm005053014
data_agm005053014
_cell_length_a     7.21734
_cell_length_b     5.62914
_cell_length_c     9.28022
_cell_angle_alpha  90.00000
_cell_angle_beta   114.27024
_cell_angle_gamma  90.00000
_cell_volume       343.70777
_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 0.70580 0.75000 0.96016 1.00000
  Na2 Na 0.29420 0.25000 0.03984 1.00000
  U1 U 0.71943 0.75000 0.44448 1.00000
  U2 U 0.28057 0.25000 0.55552 1.00000
  Pd1 Pd 0.22680 0.75000 0.29893 1.00000
  Pd2 Pd 0.77320 0.25000 0.70107 1.00000
  Se1 Se 0.05773 0.51245 0.70698 1.00000
  Se2 Se 0.94227 0.01245 0.29302 1.00000
  Se3 Se 0.94227 0.48755 0.29302 1.00000
  Se4 Se 0.05773 0.98755 0.70698 1.00000
  Se5 Se 0.43370 0.75000 0.14011 1.00000
  Se6 Se 0.56630 0.25000 0.85989 1.00000
  Se7 Se 0.44047 0.75000 0.58973 1.00000
  Se8 Se 0.55953 0.25000 0.41027 1.00000
Get direct link