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NaTc2AsPd

Alexandria ALEX

Alex-ID: agm001585508 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaTc2AsPd
Alex-ID
agm001585508
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
101.33
ų
Cell a
4.6536
Å
Cell b
4.6791
Å
Cell c
4.6536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTc2AsPd
Na
1.00 · 20.0%
As
1.00 · 20.0%
Tc
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
2.4434
eV/atom
Formation energy
2.1532
eV/atom
Corrected total energy
-21.1273
eV
Raw total energy
-21.1273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4816
Total magnetisation
5.7945
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Na3(AsPd)2 Na2As7Pd12 Tc2As3 Tc

Computed at

2016-11-24 10:35:00

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: agm001585508).

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 agm001585508
data_agm001585508
_cell_length_a     4.65361
_cell_length_b     4.67913
_cell_length_c     4.65361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.33173
_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 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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