Navigation

HEAS Data Platform · Materials Science Database

Ce2TcPdN5

Alexandria ALEX

Alex-ID: agm005163003 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2TcPdN5
Alex-ID
agm005163003
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
225.02
ų
Cell a
3.3925
Å
Cell b
6.7030
Å
Cell c
10.2285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TcPdN5
Ce
4.00 · 22.2%
Tc
2.00 · 11.1%
Pd
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
-0.7143
eV/atom
Corrected total energy
-147.2352
eV
Raw total energy
-147.2352
eV

Electronic Structure

Indirect band gap
0.1632
eV
Direct band gap
0.3308
eV
DOS at Fermi level
3.9128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

TcPdN2 Ce3TcN6 N2 Pd

Computed at

2023-01-16 23:32:35.919926

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: agm005163003).

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 agm005163003
data_agm005163003
_cell_length_a     3.39248
_cell_length_b     6.70298
_cell_length_c     10.22853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.65853
_cell_volume       225.02324
_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
  Ce1 Ce 0.84763 0.69526 0.81097 1.00000
  Ce2 Ce 0.10232 0.20464 0.68468 1.00000
  Ce3 Ce 0.15237 0.30474 0.31097 1.00000
  Ce4 Ce 0.89768 0.79536 0.18468 1.00000
  Tc1 Tc 0.79677 0.59353 0.53045 1.00000
  Tc2 Tc 0.20323 0.40647 0.03045 1.00000
  Pd1 Pd 0.52711 0.05422 0.94630 1.00000
  Pd2 Pd 0.47289 0.94578 0.44630 1.00000
  N1 N 0.36593 0.73186 0.99712 1.00000
  N2 N 0.68084 0.36168 0.87676 1.00000
  N3 N 0.48363 0.96726 0.75643 1.00000
  N4 N 0.27580 0.55160 0.64790 1.00000
  N5 N 0.93386 0.86773 0.57337 1.00000
  N6 N 0.63407 0.26814 0.49712 1.00000
  N7 N 0.31916 0.63832 0.37676 1.00000
  N8 N 0.51637 0.03274 0.25643 1.00000
  N9 N 0.72420 0.44840 0.14790 1.00000
  N10 N 0.06614 0.13227 0.07337 1.00000
Get direct link