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CePr5N6

Alexandria ALEX

Alex-ID: agm006129758 · Space group: C2/m (#12)

Basic Information

Formula
CePr5N6
Alex-ID
agm006129758
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.98
ų
Cell a
6.3495
Å
Cell b
6.3507
Å
Cell c
6.3487
Å
α angle
59.99
°
β angle
80.39
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr5N6
Pr
5.00 · 41.7%
Ce
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5345
eV/atom
Corrected total energy
-95.9828
eV
Raw total energy
-95.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CePr5N6

Computed at

2023-09-02 17:24:04.638908

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: agm006129758).

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 agm006129758
data_agm006129758
_cell_length_a     6.34953
_cell_length_b     6.35074
_cell_length_c     6.34874
_cell_angle_alpha  59.98957
_cell_angle_beta   80.39250
_cell_angle_gamma  70.50706
_cell_volume       208.97956
_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
  Pr1 Pr 0.50000 0.16572 0.66856 1.00000
  Pr2 Pr 0.00000 0.33328 0.33345 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 1.00000 0.66672 0.66655 1.00000
  Pr5 Pr 0.50000 0.83428 0.33144 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75813 0.08044 0.31873 1.00000
  N2 N 0.24187 0.60083 0.31873 1.00000
  N3 N 0.24321 0.23848 0.00000 1.00000
  N4 N 0.75679 0.76152 1.00000 1.00000
  N5 N 0.75813 0.39917 0.68127 1.00000
  N6 N 0.24187 0.91956 0.68127 1.00000
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