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Ce2Np(PaN2)3

Alexandria ALEX

Alex-ID: agm026720581 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Np(PaN2)3
Alex-ID
agm026720581
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.98
ų
Cell a
7.8717
Å
Cell b
7.8717
Å
Cell c
7.0188
Å
α angle
77.40
°
β angle
102.60
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np(PaN2)3
Ce
2.00 · 16.7%
Np
1.00 · 8.3%
Pa
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.7205
eV/atom
Corrected total energy
-121.6657
eV
Raw total energy
-121.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
12.4536
Total magnetisation
3.4662
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Np5PaN6 Np3Pa5N8 CePaN2

Computed at

2024-12-03 13:08:11

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: agm026720581).

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 agm026720581
data_agm026720581
_cell_length_a     7.87167
_cell_length_b     7.87167
_cell_length_c     7.01883
_cell_angle_alpha  77.39569
_cell_angle_beta   102.60431
_cell_angle_gamma  154.12525
_cell_volume       184.97791
_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 0.16577 0.83423 0.33240 1.00000
  Ce2 Ce 0.83423 0.16577 0.66760 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.16646 0.83354 0.83473 1.00000
  Pa3 Pa 0.83354 0.16646 0.16527 1.00000
  N1 N 0.66892 0.33108 0.07091 1.00000
  N2 N 0.33852 0.66148 0.40280 1.00000
  N3 N 0.33108 0.66892 0.92909 1.00000
  N4 N 0.00464 0.99536 0.74724 1.00000
  N5 N 0.99536 0.00464 0.25276 1.00000
  N6 N 0.66148 0.33852 0.59720 1.00000
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