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CeU3(PaN3)2

Alexandria ALEX

Alex-ID: agm047211405 · Space group: C2/m (#12)

Basic Information

Formula
CeU3(PaN3)2
Alex-ID
agm047211405
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.90
ų
Cell a
6.0142
Å
Cell b
6.0142
Å
Cell c
6.0511
Å
α angle
80.47
°
β angle
99.53
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeU3(PaN3)2
Ce
1.00 · 8.3%
U
3.00 · 25.0%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-1.6409
eV/atom
Corrected total energy
-126.2019
eV
Raw total energy
-126.2019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
18.0538
Total magnetisation
3.5148
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

UN CePaN2 CePa5N6

Computed at

2025-01-15 05:27:58

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: agm047211405).

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 agm047211405
data_agm047211405
_cell_length_a     6.01421
_cell_length_b     6.01421
_cell_length_c     6.05114
_cell_angle_alpha  80.46770
_cell_angle_beta   99.53230
_cell_angle_gamma  60.02025
_cell_volume       178.89524
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.16428 0.16428 0.50000 1.00000
  U2 U 0.83572 0.83572 0.50000 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.33294 0.33294 0.00000 1.00000
  Pa2 Pa 0.66706 0.66706 0.00000 1.00000
  N1 N 0.42979 0.91261 0.26138 1.00000
  N2 N 0.25656 0.74344 0.74112 1.00000
  N3 N 0.57021 0.08739 0.73862 1.00000
  N4 N 0.08739 0.57021 0.26138 1.00000
  N5 N 0.74344 0.25656 0.25888 1.00000
  N6 N 0.91261 0.42979 0.73862 1.00000
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