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CaPu2N3

Alexandria ALEX

Alex-ID: agm005658986 · Space group: Cmcm (#63)

Basic Information

Formula
CaPu2N3
Alex-ID
agm005658986
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.13
ų
Cell a
3.5881
Å
Cell b
8.8891
Å
Cell c
8.1030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu2N3
Ca
2.00 · 16.7%
Pu
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4285
eV/atom
Formation energy
-0.9899
eV/atom
Corrected total energy
-120.9255
eV
Raw total energy
-120.9255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
28.9679
Total magnetisation
-2.6735
μB

Additional Information

Prototype ID

AB2C3_1006_spg63

Decomposition

CaPu2N3

Computed at

2023-08-23 23:47:17.467231

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: agm005658986).

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 agm005658986
data_agm005658986
_cell_length_a     3.58814
_cell_length_b     8.88914
_cell_length_c     8.10304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.64384
_cell_volume       253.13188
_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 0.34667 0.69334 0.25000 1.00000
  Ca2 Ca 0.65333 0.30666 0.75000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.62954 0.25907 0.25000 1.00000
  Pu4 Pu 0.37046 0.74093 0.75000 1.00000
  N1 N 0.58188 0.16376 0.99069 1.00000
  N2 N 0.94781 0.89562 0.75000 1.00000
  N3 N 0.58188 0.16376 0.50931 1.00000
  N4 N 0.05219 0.10438 0.25000 1.00000
  N5 N 0.41812 0.83624 0.00931 1.00000
  N6 N 0.41812 0.83624 0.49069 1.00000
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