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NbPdSe2

Alexandria ALEX

Alex-ID: agm005779209 · Space group: P2_1/c (#14)

Basic Information

Formula
NbPdSe2
Alex-ID
agm005779209
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
371.50
ų
Cell a
6.2723
Å
Cell b
8.1103
Å
Cell c
8.2181
Å
α angle
117.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPdSe2
Nb
4.00 · 25.0%
Pd
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.5782
eV/atom
Corrected total energy
-98.2271
eV
Raw total energy
-98.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
5.9827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7271_spg14

Decomposition

Nb4PdSe8 Nb2Pd3Se8 NbPd8

Computed at

2023-07-13 11:49:58.526456

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: agm005779209).

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 agm005779209
data_agm005779209
_cell_length_a     6.27232
_cell_length_b     8.11030
_cell_length_c     8.21813
_cell_angle_alpha  117.29857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.49993
_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
  Nb1 Nb 0.46861 0.17358 0.46084 1.00000
  Nb2 Nb 0.96861 0.32642 0.53916 1.00000
  Nb3 Nb 0.53139 0.82642 0.53916 1.00000
  Nb4 Nb 0.03139 0.67358 0.46084 1.00000
  Pd1 Pd 0.63838 0.44427 0.36389 1.00000
  Pd2 Pd 0.13838 0.05573 0.63611 1.00000
  Pd3 Pd 0.36162 0.55573 0.63611 1.00000
  Pd4 Pd 0.86162 0.94427 0.36389 1.00000
  Se1 Se 0.71136 0.09907 0.18732 1.00000
  Se2 Se 0.21136 0.40093 0.81268 1.00000
  Se3 Se 0.28864 0.90093 0.81268 1.00000
  Se4 Se 0.78864 0.59907 0.18732 1.00000
  Se5 Se 0.77823 0.64752 0.70151 1.00000
  Se6 Se 0.27823 0.85248 0.29849 1.00000
  Se7 Se 0.22177 0.35248 0.29849 1.00000
  Se8 Se 0.72177 0.14752 0.70151 1.00000
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