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CePr2Nd3N6

Alexandria ALEX

Alex-ID: agm044592425 · Space group: C2/m (#12)

Basic Information

Formula
CePr2Nd3N6
Alex-ID
agm044592425
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.83
ų
Cell a
6.3184
Å
Cell b
6.3184
Å
Cell c
6.3148
Å
α angle
80.38
°
β angle
80.38
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Nd3N6
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Nd
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.5673
eV/atom
Corrected total energy
-96.3413
eV
Raw total energy
-96.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeNd5N6 CePr5N6

Computed at

2024-10-27 08:05:58.783666

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: agm044592425).

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 agm044592425
data_agm044592425
_cell_length_a     6.31841
_cell_length_b     6.31841
_cell_length_c     6.31476
_cell_angle_alpha  80.37952
_cell_angle_beta   80.37952
_cell_angle_gamma  119.97549
_cell_volume       205.82881
_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 0.66677 0.33323 0.00000 1.00000
  Pr2 Pr 0.33323 0.66677 0.00000 1.00000
  Nd1 Nd 0.83442 0.16558 0.50000 1.00000
  Nd2 Nd 0.16558 0.83442 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  N1 N 0.59950 0.91854 0.24497 1.00000
  N2 N 0.76210 0.76210 0.75440 1.00000
  N3 N 0.40050 0.08146 0.75503 1.00000
  N4 N 0.91854 0.59950 0.24497 1.00000
  N5 N 0.23790 0.23790 0.24560 1.00000
  N6 N 0.08146 0.40050 0.75503 1.00000
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