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Ce2Pa3N4

Alexandria ALEX

Alex-ID: agm005690790 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pa3N4
Alex-ID
agm005690790
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.32
ų
Cell a
3.4775
Å
Cell b
6.0880
Å
Cell c
7.8726
Å
α angle
74.99
°
β angle
77.24
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pa3N4
Ce
2.00 · 22.2%
Pa
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-1.5351
eV/atom
Corrected total energy
-85.9895
eV
Raw total energy
-85.9895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8763
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CePa5N6 CePaN2 Ce

Computed at

2023-06-27 19:01:11.605275

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: agm005690790).

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 agm005690790
data_agm005690790
_cell_length_a     3.47751
_cell_length_b     6.08796
_cell_length_c     7.87257
_cell_angle_alpha  74.98764
_cell_angle_beta   77.24031
_cell_angle_gamma  73.40498
_cell_volume       152.32117
_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 0.60276 0.19368 0.60079 1.00000
  Ce2 Ce 0.39724 0.80632 0.39921 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.19968 0.40191 0.19872 1.00000
  Pa3 Pa 0.80032 0.59809 0.80128 1.00000
  N1 N 0.79948 0.11325 0.28779 1.00000
  N2 N 0.20052 0.88675 0.71221 1.00000
  N3 N 0.39434 0.30152 0.90980 1.00000
  N4 N 0.60566 0.69848 0.09020 1.00000
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