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CaPu2N3

Alexandria ALEX

Alex-ID: agm020710185 · Space group: C2/m (#12)

Basic Information

Formula
CaPu2N3
Alex-ID
agm020710185
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.52
ų
Cell a
6.0486
Å
Cell b
6.0486
Å
Cell c
6.0410
Å
α angle
80.36
°
β angle
99.64
°
γ angle
60.08
°

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
0.0845
eV/atom
Formation energy
-1.3339
eV/atom
Corrected total energy
-125.0533
eV
Raw total energy
-125.0533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.3475
Total magnetisation
-9.0638
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

CaPu2N3

Computed at

2025-04-15 07:33:47

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: agm020710185).

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 agm020710185
data_agm020710185
_cell_length_a     6.04863
_cell_length_b     6.04863
_cell_length_c     6.04101
_cell_angle_alpha  80.35612
_cell_angle_beta   99.64388
_cell_angle_gamma  60.08402
_cell_volume       180.52360
_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 0.66683 0.66683 0.00000 1.00000
  Ca2 Ca 0.33317 0.33317 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.83257 0.83257 0.50000 1.00000
  Pu4 Pu 0.16743 0.16743 0.50000 1.00000
  N1 N 0.77703 0.22297 0.26437 1.00000
  N2 N 0.22297 0.77703 0.73563 1.00000
  N3 N 0.08497 0.59685 0.26906 1.00000
  N4 N 0.40315 0.91503 0.26906 1.00000
  N5 N 0.59685 0.08497 0.73094 1.00000
  N6 N 0.91503 0.40315 0.73094 1.00000
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