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Nb2Ag2PdSe6

Alexandria ALEX

Alex-ID: agm004583976 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nb2Ag2PdSe6
Alex-ID
agm004583976
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.35
ų
Cell a
6.4600
Å
Cell b
6.4600
Å
Cell c
7.4097
Å
α angle
97.14
°
β angle
97.14
°
γ angle
123.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Ag2PdSe6
Nb
2.00 · 18.2%
Ag
2.00 · 18.2%
Pd
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
-0.3871
eV/atom
Corrected total energy
-56.2369
eV
Raw total energy
-56.2369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
7.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NbAg3Se4 NbSe2 Nb2Pd3Se8 Ag

Computed at

2022-06-24 22:02:36.344025

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: agm004583976).

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 agm004583976
data_agm004583976
_cell_length_a     6.46001
_cell_length_b     6.46001
_cell_length_c     7.40967
_cell_angle_alpha  97.14216
_cell_angle_beta   97.14216
_cell_angle_gamma  123.64031
_cell_volume       248.35174
_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 0.36955 0.63045 0.50000 1.00000
  Nb2 Nb 0.63045 0.36955 0.50000 1.00000
  Ag1 Ag 0.81048 0.18952 0.00000 1.00000
  Ag2 Ag 0.18952 0.81048 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76558 0.76558 0.74761 1.00000
  Se2 Se 0.04812 0.41337 0.70619 1.00000
  Se3 Se 0.23442 0.23442 0.25239 1.00000
  Se4 Se 0.41337 0.04812 0.70619 1.00000
  Se5 Se 0.95188 0.58663 0.29381 1.00000
  Se6 Se 0.58663 0.95188 0.29381 1.00000
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