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Ce2PaTcN5

Alexandria ALEX

Alex-ID: agm005147191 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2PaTcN5
Alex-ID
agm005147191
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
244.70
ų
Cell a
5.8705
Å
Cell b
6.4562
Å
Cell c
6.4562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PaTcN5
Ce
4.00 · 22.2%
Pa
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4112
eV/atom
Formation energy
-1.1024
eV/atom
Corrected total energy
-162.8327
eV
Raw total energy
-162.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4870
Total magnetisation
2.7195
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Ce2TcN3 CeTcN2 Ce3TcN6 Pa7N12

Computed at

2023-01-16 23:09:53.516634

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: agm005147191).

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 agm005147191
data_agm005147191
_cell_length_a     5.87049
_cell_length_b     6.45622
_cell_length_c     6.45622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.69795
_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 0.50000 0.66543 0.16543 1.00000
  Ce2 Ce 0.50000 0.16543 0.33457 1.00000
  Ce3 Ce 0.50000 0.83457 0.66543 1.00000
  Ce4 Ce 0.50000 0.33457 0.83457 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.22617 0.16028 0.66028 1.00000
  N4 N 0.22617 0.83972 0.33972 1.00000
  N5 N 0.22617 0.33972 0.16028 1.00000
  N6 N 0.22617 0.66028 0.83972 1.00000
  N7 N 0.77383 0.16028 0.66028 1.00000
  N8 N 0.77383 0.66028 0.83972 1.00000
  N9 N 0.77383 0.83972 0.33972 1.00000
  N10 N 0.77383 0.33972 0.16028 1.00000
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