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CeNd2(PN3)2

Alexandria ALEX

Alex-ID: agm030474645 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2(PN3)2
Alex-ID
agm030474645
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.02
ų
Cell a
5.7086
Å
Cell b
5.7086
Å
Cell c
6.5354
Å
α angle
62.39
°
β angle
117.61
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(PN3)2
Ce
1.00 · 9.1%
Nd
2.00 · 18.2%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3441
eV/atom
Corrected total energy
-88.7981
eV
Raw total energy
-88.7981
eV

Electronic Structure

Indirect band gap
1.1973
eV
Direct band gap
1.2302
eV
DOS at Fermi level
-0.0039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_20_spg166

Decomposition

CeNd2(PN3)2

Computed at

2025-03-12 02:29:13

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: agm030474645).

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 agm030474645
data_agm030474645
_cell_length_a     5.70864
_cell_length_b     5.70864
_cell_length_c     6.53540
_cell_angle_alpha  62.39484
_cell_angle_beta   117.60516
_cell_angle_gamma  119.84165
_cell_volume       156.02025
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.71901 0.28099 0.18350 1.00000
  Nd2 Nd 0.28099 0.71901 0.81650 1.00000
  P1 P 0.96847 0.03153 0.81400 1.00000
  P2 P 0.03153 0.96847 0.18600 1.00000
  N1 N 0.77531 0.22469 0.62791 1.00000
  N2 N 0.17183 0.29816 0.19156 1.00000
  N3 N 0.29816 0.17183 0.80844 1.00000
  N4 N 0.82817 0.70184 0.80844 1.00000
  N5 N 0.70184 0.82817 0.19156 1.00000
  N6 N 0.22469 0.77531 0.37209 1.00000
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