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NaPd5Se8

Alexandria ALEX

Alex-ID: agm006115071 · Space group: C2/m (#12)

Basic Information

Formula
NaPd5Se8
Alex-ID
agm006115071
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.47
ų
Cell a
3.9436
Å
Cell b
8.0613
Å
Cell c
9.7281
Å
α angle
100.58
°
β angle
101.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPd5Se8
Na
1.00 · 7.1%
Pd
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.3429
eV/atom
Corrected total energy
-60.0087
eV
Raw total energy
-60.0087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_11_spg12

Decomposition

NaPd2Se3 PdSe2 PdSe

Computed at

2023-08-11 05:03:21.484676

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: agm006115071).

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 agm006115071
data_agm006115071
_cell_length_a     3.94358
_cell_length_b     8.06126
_cell_length_c     9.72811
_cell_angle_alpha  100.57699
_cell_angle_beta   101.69431
_cell_angle_gamma  90.00000
_cell_volume       297.47148
_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 0.49982 0.50017 0.99965 1.00000
  Pd1 Pd 0.30630 0.68006 0.61260 1.00000
  Pd2 Pd 0.69374 0.31992 0.38748 1.00000
  Pd3 Pd 0.34623 0.05750 0.69247 1.00000
  Pd4 Pd 0.65375 0.94241 0.30750 1.00000
  Pd5 Pd 0.00006 0.00004 0.00011 1.00000
  Se1 Se 0.22103 0.13077 0.44206 1.00000
  Se2 Se 0.77896 0.86914 0.55793 1.00000
  Se3 Se 0.17747 0.52416 0.35494 1.00000
  Se4 Se 0.82258 0.47581 0.64515 1.00000
  Se5 Se 0.09937 0.74037 0.19875 1.00000
  Se6 Se 0.90063 0.25949 0.80125 1.00000
  Se7 Se 0.43728 0.84516 0.87455 1.00000
  Se8 Se 0.56278 0.15501 0.12556 1.00000
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