Navigation

HEAS Data Platform · Materials Science Database

CeZrPN

Alexandria ALEX

Alex-ID: agm005217152 · Space group: R-3m (#166)

Basic Information

Formula
CeZrPN
Alex-ID
agm005217152
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.61
ų
Cell a
4.3408
Å
Cell b
4.3408
Å
Cell c
9.8008
Å
α angle
77.21
°
β angle
77.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZrPN
Ce
2.00 · 25.0%
Zr
2.00 · 25.0%
P
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3864
eV/atom
Formation energy
-1.2998
eV/atom
Corrected total energy
-66.0870
eV
Raw total energy
-66.0870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.7745
Total magnetisation
0.8720
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

CeP ZrN

Computed at

2022-07-10 15:43:21.657960

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: agm005217152).

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 agm005217152
data_agm005217152
_cell_length_a     4.34076
_cell_length_b     4.34076
_cell_length_c     9.80084
_cell_angle_alpha  77.20589
_cell_angle_beta   77.20589
_cell_angle_gamma  60.00000
_cell_volume       154.61107
_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 0.62284 0.62284 0.13148 1.00000
  Ce2 Ce 0.37716 0.37716 0.86852 1.00000
  Zr1 Zr 0.79389 0.79389 0.61833 1.00000
  Zr2 Zr 0.20611 0.20611 0.38167 1.00000
  P1 P 0.11313 0.11313 0.66060 1.00000
  P2 P 0.88687 0.88687 0.33940 1.00000
  N1 N 0.70117 0.70117 0.89648 1.00000
  N2 N 0.29883 0.29883 0.10352 1.00000
Get direct link