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Ce2Pm5N5

Alexandria ALEX

Alex-ID: agm005647572 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm5N5
Alex-ID
agm005647572
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.83
ų
Cell a
3.4917
Å
Cell b
6.2689
Å
Cell c
12.3995
Å
α angle
107.32
°
β angle
90.00
°
γ angle
106.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm5N5
Ce
2.00 · 16.7%
Pm
5.00 · 41.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2391
eV/atom
Formation energy
-1.1554
eV/atom
Corrected total energy
-89.2483
eV
Raw total energy
-89.2483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.8583
Total magnetisation
3.0615
μB

Additional Information

Prototype ID

A2B5C5_86_spg12

Decomposition

CePmN2 CePm2N3 Pm

Computed at

2023-06-19 05:15:02.978413

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: agm005647572).

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 agm005647572
data_agm005647572
_cell_length_a     3.49167
_cell_length_b     6.26893
_cell_length_c     12.39945
_cell_angle_alpha  107.32294
_cell_angle_beta   90.00000
_cell_angle_gamma  106.17014
_cell_volume       247.83120
_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 0.04740 0.09479 0.79756 1.00000
  Ce2 Ce 0.95260 0.90521 0.20244 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.65199 0.30398 0.06255 1.00000
  Pm3 Pm 0.72244 0.44488 0.37601 1.00000
  Pm4 Pm 0.27756 0.55512 0.62399 1.00000
  Pm5 Pm 0.34801 0.69602 0.93745 1.00000
  N1 N 0.12132 0.24264 0.43617 1.00000
  N2 N 0.66999 0.33997 0.87810 1.00000
  N3 N 0.33001 0.66003 0.12190 1.00000
  N4 N 0.87868 0.75736 0.56383 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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