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Ce2PuCoN5

Alexandria ALEX

Alex-ID: agm005164022 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce2PuCoN5
Alex-ID
agm005164022
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
233.39
ų
Cell a
3.4322
Å
Cell b
6.7423
Å
Cell c
10.4291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuCoN5
Ce
4.00 · 22.2%
Pu
2.00 · 11.1%
Co
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-1.1391
eV/atom
Corrected total energy
-166.6761
eV
Raw total energy
-166.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.0554
Total magnetisation
6.2838
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ce2CoN3 Pu2N3 N2

Computed at

2023-01-16 17:57:14.512123

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: agm005164022).

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 agm005164022
data_agm005164022
_cell_length_a     3.43221
_cell_length_b     6.74234
_cell_length_c     10.42907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.74554
_cell_volume       233.39235
_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 0.85875 0.71749 0.81298 1.00000
  Ce2 Ce 0.10116 0.20231 0.68818 1.00000
  Ce3 Ce 0.14125 0.28251 0.31298 1.00000
  Ce4 Ce 0.89884 0.79769 0.18818 1.00000
  Pu1 Pu 0.80161 0.60321 0.51624 1.00000
  Pu2 Pu 0.19839 0.39679 0.01624 1.00000
  Co1 Co 0.51727 0.03454 0.95284 1.00000
  Co2 Co 0.48273 0.96546 0.45284 1.00000
  N1 N 0.36618 0.73236 0.99900 1.00000
  N2 N 0.66959 0.33918 0.88185 1.00000
  N3 N 0.48253 0.96506 0.77620 1.00000
  N4 N 0.27852 0.55703 0.66070 1.00000
  N5 N 0.96353 0.92705 0.53597 1.00000
  N6 N 0.63382 0.26764 0.49900 1.00000
  N7 N 0.33041 0.66082 0.38185 1.00000
  N8 N 0.51747 0.03494 0.27620 1.00000
  N9 N 0.72148 0.44297 0.16070 1.00000
  N10 N 0.03647 0.07295 0.03597 1.00000
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