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CePr8N4

Alexandria ALEX

Alex-ID: agm097979952 · Space group: Pm (#6)

Basic Information

Formula
CePr8N4
Alex-ID
agm097979952
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
323.86
ų
Cell a
3.6156
Å
Cell b
9.8367
Å
Cell c
10.6919
Å
α angle
58.39
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr8N4
Ce
1.00 · 7.7%
Pr
8.00 · 61.5%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.8161
eV/atom
Corrected total energy
-86.6243
eV
Raw total energy
-86.6243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
15.7544
Total magnetisation
1.3306
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Pr6N5 CePr2N3 Pr

Computed at

2025-06-17 14:34:19

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: agm097979952).

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 agm097979952
data_agm097979952
_cell_length_a     3.61563
_cell_length_b     9.83666
_cell_length_c     10.69193
_cell_angle_alpha  58.39289
_cell_angle_beta   89.99475
_cell_angle_gamma  89.99924
_cell_volume       323.85803
_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 0.30780 0.98386 0.02826 1.00000
  Pr1 Pr 0.30772 0.00942 0.32879 1.00000
  Pr2 Pr 0.80772 0.71000 0.96553 1.00000
  Pr3 Pr 0.30770 0.68384 0.68313 1.00000
  Pr4 Pr 0.30752 0.33902 0.64394 1.00000
  Pr5 Pr 0.80770 0.68486 0.36935 1.00000
  Pr6 Pr 0.30765 0.41157 0.28561 1.00000
  Pr7 Pr 0.80774 0.33391 0.00667 1.00000
  Pr8 Pr 0.80759 0.06375 0.58676 1.00000
  N1 N 0.80781 0.02016 0.13986 1.00000
  N2 N 0.30773 0.53012 0.98232 1.00000
  N3 N 0.80760 0.37802 0.46900 1.00000
  N4 N 0.80771 0.85147 0.51077 1.00000
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