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Ce2Pr3N4

Alexandria ALEX

Alex-ID: agm005690627 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3N4
Alex-ID
agm005690627
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.61
ų
Cell a
3.6476
Å
Cell b
6.3925
Å
Cell c
8.1037
Å
α angle
76.63
°
β angle
76.99
°
γ angle
73.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3N4
Ce
2.00 · 22.2%
Pr
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-1.3623
eV/atom
Corrected total energy
-70.2900
eV
Raw total energy
-70.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.9917
Total magnetisation
1.6095
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CePrN2 Pr

Computed at

2023-06-27 18:52:42.918193

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: agm005690627).

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 agm005690627
data_agm005690627
_cell_length_a     3.64761
_cell_length_b     6.39249
_cell_length_c     8.10373
_cell_angle_alpha  76.63402
_cell_angle_beta   76.99376
_cell_angle_gamma  73.42298
_cell_volume       173.61447
_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 0.60640 0.17083 0.61637 1.00000
  Ce2 Ce 0.39360 0.82917 0.38363 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.20093 0.40488 0.19327 1.00000
  Pr3 Pr 0.79907 0.59512 0.80673 1.00000
  N1 N 0.80148 0.07964 0.31740 1.00000
  N2 N 0.19852 0.92036 0.68260 1.00000
  N3 N 0.40109 0.30329 0.89453 1.00000
  N4 N 0.59891 0.69671 0.10547 1.00000
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