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CePr4Np3N8

Alexandria ALEX

Alex-ID: agm047223528 · Space group: R-3m (#166)

Basic Information

Formula
CePr4Np3N8
Alex-ID
agm047223528
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.82
ų
Cell a
7.1621
Å
Cell b
7.1621
Å
Cell c
7.1621
Å
α angle
59.50
°
β angle
59.50
°
γ angle
59.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4Np3N8
Ce
1.00 · 6.3%
Pr
4.00 · 25.0%
Np
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.4599
eV/atom
Corrected total energy
-150.8706
eV
Raw total energy
-150.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
23.5013
Total magnetisation
9.1557
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CePrN2 PrNpN2

Computed at

2025-02-28 07:54:29

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: agm047223528).

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 agm047223528
data_agm047223528
_cell_length_a     7.16210
_cell_length_b     7.16210
_cell_length_c     7.16210
_cell_angle_alpha  59.49967
_cell_angle_beta   59.49967
_cell_angle_gamma  59.49967
_cell_volume       256.82401
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Np3 Np 0.50000 0.00000 0.50000 1.00000
  N1 N 0.24442 0.24442 0.72571 1.00000
  N2 N 0.72571 0.24442 0.24442 1.00000
  N3 N 0.26247 0.26247 0.26247 1.00000
  N4 N 0.24442 0.72571 0.24442 1.00000
  N5 N 0.75558 0.27429 0.75558 1.00000
  N6 N 0.73753 0.73753 0.73753 1.00000
  N7 N 0.27429 0.75558 0.75558 1.00000
  N8 N 0.75558 0.75558 0.27429 1.00000
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