Navigation

HEAS Data Platform · Materials Science Database

Ce3PrN4

Alexandria ALEX

Alex-ID: agm017135659 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce3PrN4
Alex-ID
agm017135659
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
262.54
ų
Cell a
3.5880
Å
Cell b
3.5880
Å
Cell c
23.5486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PrN4
Ce
6.00 · 37.5%
Pr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.6351
eV/atom
Corrected total energy
-134.9520
eV
Raw total energy
-134.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.0788
Total magnetisation
0.9765
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

CePrN2 CeN

Computed at

2024-10-27 07:42:15.767699

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: agm017135659).

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 agm017135659
data_agm017135659
_cell_length_a     3.58796
_cell_length_b     3.58796
_cell_length_c     23.54862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.53796
_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 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.33333 0.66667 0.87589 1.00000
  Ce4 Ce 0.66667 0.33333 0.12411 1.00000
  Ce5 Ce 0.66667 0.33333 0.37589 1.00000
  Ce6 Ce 0.33333 0.66667 0.62411 1.00000
  Pr1 Pr 0.66667 0.33333 0.75000 1.00000
  Pr2 Pr 0.33333 0.66667 0.25000 1.00000
  N1 N 0.66667 0.33333 0.93848 1.00000
  N2 N 0.33333 0.66667 0.06152 1.00000
  N3 N 0.33333 0.66667 0.43848 1.00000
  N4 N 0.66667 0.33333 0.56152 1.00000
  N5 N 0.00000 0.00000 0.81954 1.00000
  N6 N 0.00000 0.00000 0.18046 1.00000
  N7 N 0.00000 0.00000 0.31954 1.00000
  N8 N 0.00000 0.00000 0.68046 1.00000
Get direct link