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NaTcPd

Alexandria ALEX

Alex-ID: agm003116706 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
NaTcPd
Alex-ID
agm003116706
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
107.77
ų
Cell a
13.9795
Å
Cell b
2.8347
Å
Cell c
2.8347
Å
α angle
90.01
°
β angle
101.51
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTcPd
Na
2.00 · 33.3%
Tc
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
0.0622
eV/atom
Corrected total energy
-33.3825
eV
Raw total energy
-33.3825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.8725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1318_spg11

Decomposition

Na6Pd7 Na2Pd Tc3Pd

Computed at

2015-05-08 16:35:20

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: agm003116706).

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 agm003116706
data_agm003116706
_cell_length_a     13.97953
_cell_length_b     2.83470
_cell_length_c     2.83470
_cell_angle_alpha  90.00785
_cell_angle_beta   101.51190
_cell_angle_gamma  78.48810
_cell_volume       107.76692
_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 0.87691 0.87905 0.12095 1.00000
  Na2 Na 0.12309 0.12095 0.87905 1.00000
  Tc1 Tc 0.56314 0.18787 0.81213 1.00000
  Tc2 Tc 0.43686 0.81213 0.18787 1.00000
  Pd1 Pd 0.29104 0.45586 0.54414 1.00000
  Pd2 Pd 0.70896 0.54414 0.45586 1.00000
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