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Ce2PaN3

Alexandria ALEX

Alex-ID: agm005659959 · Space group: C2/m (#12)

Basic Information

Formula
Ce2PaN3
Alex-ID
agm005659959
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.99
ų
Cell a
3.4872
Å
Cell b
6.9275
Å
Cell c
8.6137
Å
α angle
107.87
°
β angle
90.00
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PaN3
Ce
4.00 · 33.3%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3793
eV/atom
Formation energy
-1.3997
eV/atom
Corrected total energy
-107.2443
eV
Raw total energy
-107.2443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
16.1485
Total magnetisation
1.1993
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

Ce2PaN3

Computed at

2023-08-23 20:32:48.047014

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: agm005659959).

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 agm005659959
data_agm005659959
_cell_length_a     3.48719
_cell_length_b     6.92754
_cell_length_c     8.61374
_cell_angle_alpha  107.86913
_cell_angle_beta   89.99620
_cell_angle_gamma  104.58427
_cell_volume       190.99349
_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 0.17096 0.34186 0.33910 1.00000
  Ce2 Ce 0.82904 0.65814 0.66090 1.00000
  Ce3 Ce 0.32902 0.65813 0.16489 1.00000
  Ce4 Ce 0.67098 0.34187 0.83511 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  N1 N 0.97680 0.95358 0.19170 1.00000
  N2 N 0.02320 0.04642 0.80830 1.00000
  N3 N 0.68131 0.36287 0.12737 1.00000
  N4 N 0.31869 0.63713 0.87263 1.00000
  N5 N 0.37805 0.75616 0.48443 1.00000
  N6 N 0.62195 0.24384 0.51557 1.00000
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