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CaNdPuN3

Alexandria ALEX

Alex-ID: agm005040862 · Space group: P2_1/m (#11)

Basic Information

Formula
CaNdPuN3
Alex-ID
agm005040862
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
229.42
ų
Cell a
3.6081
Å
Cell b
7.6877
Å
Cell c
8.3758
Å
α angle
99.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdPuN3
Ca
2.00 · 16.7%
Nd
2.00 · 16.7%
Pu
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5167
eV/atom
Formation energy
-0.9266
eV/atom
Corrected total energy
-101.0467
eV
Raw total energy
-101.0467
eV

Electronic Structure

Indirect band gap
0.0119
eV
Direct band gap
0.1095
eV
DOS at Fermi level
5.4318
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

CaPuN2 NdN

Computed at

2022-07-07 01:27:00.308645

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: agm005040862).

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 agm005040862
data_agm005040862
_cell_length_a     3.60815
_cell_length_b     7.68775
_cell_length_c     8.37582
_cell_angle_alpha  99.08280
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.41980
_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
  Ca1 Ca 0.25000 0.61545 0.16060 1.00000
  Ca2 Ca 0.75000 0.38455 0.83940 1.00000
  Nd1 Nd 0.75000 0.81580 0.86589 1.00000
  Nd2 Nd 0.25000 0.18420 0.13411 1.00000
  Pu1 Pu 0.25000 0.05202 0.59329 1.00000
  Pu2 Pu 0.75000 0.94798 0.40671 1.00000
  N1 N 0.25000 0.79261 0.42571 1.00000
  N2 N 0.75000 0.90766 0.16579 1.00000
  N3 N 0.75000 0.37454 0.12383 1.00000
  N4 N 0.75000 0.20739 0.57429 1.00000
  N5 N 0.25000 0.62546 0.87617 1.00000
  N6 N 0.25000 0.09234 0.83421 1.00000
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