Navigation

HEAS Data Platform · Materials Science Database

CeP2(NO4)2

Alexandria ALEX

Alex-ID: agm005257968 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CeP2(NO4)2
Alex-ID
agm005257968
Elements
4
Sites
26
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
435.55
ų
Cell a
10.5428
Å
Cell b
10.5428
Å
Cell c
10.5428
Å
α angle
142.28
°
β angle
142.28
°
γ angle
54.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeP2(NO4)2
Ce
2.00 · 7.7%
P
4.00 · 15.4%
N
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.9810
eV/atom
Formation energy
-1.5126
eV/atom
Corrected total energy
-183.9771
eV
Raw total energy
-172.7405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.9887
Total magnetisation
7.9429
μB

Additional Information

Prototype ID

AB2C2D8_66_spg141

Decomposition

CeP2O7 N2O

Computed at

2023-05-10 17:28:14.758046

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: agm005257968).

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 agm005257968
data_agm005257968
_cell_length_a     10.54279
_cell_length_b     10.54279
_cell_length_c     10.54279
_cell_angle_alpha  142.28400
_cell_angle_beta   142.28400
_cell_angle_gamma  54.40123
_cell_volume       435.54787
_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
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  P1 P 0.83075 0.83075 0.00000 1.00000
  P2 P 0.91925 0.41925 0.50000 1.00000
  P3 P 0.16925 0.16925 0.00000 1.00000
  P4 P 0.58075 0.08075 0.50000 1.00000
  N1 N 0.37500 0.62500 0.25000 1.00000
  N2 N 0.37500 0.12500 0.75000 1.00000
  N3 N 0.37500 0.62500 0.75000 1.00000
  N4 N 0.87500 0.62500 0.25000 1.00000
  O1 O 0.11703 0.29544 0.17841 1.00000
  O2 O 0.63297 0.95456 0.32159 1.00000
  O3 O 0.63297 0.31138 0.67841 1.00000
  O4 O 0.11703 0.93862 0.82159 1.00000
  O5 O 0.06138 0.88297 0.17841 1.00000
  O6 O 0.04544 0.36703 0.67841 1.00000
  O7 O 0.68862 0.36703 0.32159 1.00000
  O8 O 0.70456 0.88297 0.82159 1.00000
  O9 O 0.96765 0.28590 0.31824 1.00000
  O10 O 0.78235 0.96410 0.18176 1.00000
  O11 O 0.78235 0.60059 0.81824 1.00000
  O12 O 0.96765 0.64941 0.68176 1.00000
  O13 O 0.35059 0.03235 0.31824 1.00000
  O14 O 0.03590 0.21765 0.81824 1.00000
  O15 O 0.39941 0.21765 0.18176 1.00000
  O16 O 0.71410 0.03235 0.68176 1.00000
Get direct link