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CePr3Nd4N8

Alexandria ALEX

Alex-ID: agm047012531 · Space group: R-3m (#166)

Basic Information

Formula
CePr3Nd4N8
Alex-ID
agm047012531
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.63
ų
Cell a
7.3046
Å
Cell b
7.3046
Å
Cell c
7.3046
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3Nd4N8
Ce
1.00 · 6.3%
Pr
3.00 · 18.8%
Nd
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.5482
eV/atom
Corrected total energy
-127.7664
eV
Raw total energy
-127.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3473
Total magnetisation
0.0795
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeNd5N6 Pr4NdN5 CePr5N6

Computed at

2025-03-12 02:37:01

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: agm047012531).

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 agm047012531
data_agm047012531
_cell_length_a     7.30461
_cell_length_b     7.30461
_cell_length_c     7.30461
_cell_angle_alpha  60.00554
_cell_angle_beta   60.00554
_cell_angle_gamma  60.00554
_cell_volume       275.63280
_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 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75843 0.24327 0.24327 1.00000
  N2 N 0.24327 0.75843 0.24327 1.00000
  N3 N 0.24916 0.24916 0.24916 1.00000
  N4 N 0.24327 0.24327 0.75843 1.00000
  N5 N 0.75673 0.75673 0.24157 1.00000
  N6 N 0.75084 0.75084 0.75084 1.00000
  N7 N 0.75673 0.24157 0.75673 1.00000
  N8 N 0.24157 0.75673 0.75673 1.00000
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