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CeZr(PN3)2

Alexandria ALEX

Alex-ID: agm016856952 · Space group: C2/c (#15)

Basic Information

Formula
CeZr(PN3)2
Alex-ID
agm016856952
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.64
ų
Cell a
6.8108
Å
Cell b
6.8108
Å
Cell c
5.3990
Å
α angle
78.69
°
β angle
101.31
°
γ angle
94.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZr(PN3)2
Ce
2.00 · 10.0%
Zr
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2263
eV/atom
Corrected total energy
-170.5593
eV
Raw total energy
-170.5593
eV

Electronic Structure

Indirect band gap
0.8925
eV
Direct band gap
0.8935
eV
DOS at Fermi level
-0.1463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

ZrPN3 Ce2PN4 N2 P3N5

Computed at

2024-12-05 13:00:57

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: agm016856952).

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 agm016856952
data_agm016856952
_cell_length_a     6.81082
_cell_length_b     6.81082
_cell_length_c     5.39902
_cell_angle_alpha  78.68707
_cell_angle_beta   101.31293
_cell_angle_gamma  94.29885
_cell_volume       240.63543
_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 0.17852 0.17852 0.75000 1.00000
  Ce2 Ce 0.82148 0.82148 0.25000 1.00000
  Zr1 Zr 0.60054 0.60054 0.75000 1.00000
  Zr2 Zr 0.39946 0.39946 0.25000 1.00000
  P1 P 0.87584 0.30013 0.23928 1.00000
  P2 P 0.30013 0.87584 0.26072 1.00000
  P3 P 0.12416 0.69987 0.76072 1.00000
  P4 P 0.69987 0.12416 0.73928 1.00000
  N1 N 0.62990 0.89457 0.83570 1.00000
  N2 N 0.89457 0.62990 0.66430 1.00000
  N3 N 0.37010 0.10543 0.16430 1.00000
  N4 N 0.10543 0.37010 0.33570 1.00000
  N5 N 0.87048 0.17223 0.99928 1.00000
  N6 N 0.17223 0.87048 0.50072 1.00000
  N7 N 0.12952 0.82777 0.00072 1.00000
  N8 N 0.82777 0.12952 0.49928 1.00000
  N9 N 0.52492 0.28656 0.65258 1.00000
  N10 N 0.28656 0.52492 0.84742 1.00000
  N11 N 0.47508 0.71344 0.34742 1.00000
  N12 N 0.71344 0.47508 0.15258 1.00000
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