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NaSiTcPd2

Alexandria ALEX

Alex-ID: agm001499079 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaSiTcPd2
Alex-ID
agm001499079
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.32
ų
Cell a
4.7597
Å
Cell b
5.1347
Å
Cell c
4.7597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSiTcPd2
Na
1.00 · 20.0%
Si
1.00 · 20.0%
Tc
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
1.8147
eV/atom
Formation energy
1.3966
eV/atom
Corrected total energy
-20.5108
eV
Raw total energy
-20.5108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
5.6780
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Na2SiPd3 SiPd2 SiTc2 Tc

Computed at

2016-10-20 16:22:54

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: agm001499079).

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 agm001499079
data_agm001499079
_cell_length_a     4.75965
_cell_length_b     5.13474
_cell_length_c     4.75965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.32394
_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 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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