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Tc2Pd2N5

Alexandria ALEX

Alex-ID: agm009440195 · Space group: Ima2 (#46)

Basic Information

Formula
Tc2Pd2N5
Alex-ID
agm009440195
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
230.17
ų
Cell a
8.1868
Å
Cell b
8.1868
Å
Cell c
8.1868
Å
α angle
143.57
°
β angle
134.50
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Pd2N5
Tc
4.00 · 22.2%
Pd
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5224
eV/atom
Formation energy
0.3687
eV/atom
Corrected total energy
-135.1234
eV
Raw total energy
-135.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
5.9612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

TcPdN2 N2

Computed at

2024-06-24 11:47:50.483401

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: agm009440195).

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 agm009440195
data_agm009440195
_cell_length_a     8.18683
_cell_length_b     8.18683
_cell_length_c     8.18683
_cell_angle_alpha  143.57310
_cell_angle_beta   134.50015
_cell_angle_gamma  59.63371
_cell_volume       230.17151
_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
  Tc1 Tc 0.00631 0.00000 0.00631 1.00000
  Tc2 Tc 0.50631 0.50000 0.00631 1.00000
  Tc3 Tc 0.22715 0.27603 0.00318 1.00000
  Tc4 Tc 0.72715 0.72397 0.95112 1.00000
  Pd1 Pd 0.74929 0.16090 0.60253 1.00000
  Pd2 Pd 0.44163 0.83910 0.58838 1.00000
  Pd3 Pd 0.24929 0.64675 0.58838 1.00000
  Pd4 Pd 0.94163 0.35325 0.60253 1.00000
  N1 N 0.14057 0.70884 0.92033 1.00000
  N2 N 0.21149 0.29116 0.43173 1.00000
  N3 N 0.64057 0.72024 0.43173 1.00000
  N4 N 0.71149 0.27976 0.92033 1.00000
  N5 N 0.08672 0.98192 0.79717 1.00000
  N6 N 0.81526 0.01808 0.10481 1.00000
  N7 N 0.58672 0.78955 0.10481 1.00000
  N8 N 0.31526 0.21045 0.79717 1.00000
  N9 N 0.98564 0.53324 0.01888 1.00000
  N10 N 0.48564 0.46676 0.45240 1.00000
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