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CaDyPuN3

Alexandria ALEX

Alex-ID: agm005040892 · Space group: P2_1/m (#11)

Basic Information

Formula
CaDyPuN3
Alex-ID
agm005040892
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.20
ų
Cell a
3.5223
Å
Cell b
7.4848
Å
Cell c
8.4162
Å
α angle
97.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDyPuN3
Ca
2.00 · 16.7%
Dy
2.00 · 16.7%
Pu
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5559
eV/atom
Formation energy
-1.0037
eV/atom
Corrected total energy
-101.6347
eV
Raw total energy
-101.6347
eV

Electronic Structure

Indirect band gap
0.0942
eV
Direct band gap
0.1503
eV
DOS at Fermi level
4.4831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_462_spg11

Decomposition

CaPuN2 DyN

Computed at

2022-07-07 01:22:12.427507

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: agm005040892).

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 agm005040892
data_agm005040892
_cell_length_a     3.52233
_cell_length_b     7.48484
_cell_length_c     8.41615
_cell_angle_alpha  97.06785
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.19833
_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 0.60386 0.16334 1.00000
  Ca2 Ca 0.75000 0.39614 0.83666 1.00000
  Dy1 Dy 0.75000 0.82777 0.88321 1.00000
  Dy2 Dy 0.25000 0.17223 0.11679 1.00000
  Pu1 Pu 0.25000 0.04610 0.59714 1.00000
  Pu2 Pu 0.75000 0.95390 0.40286 1.00000
  N1 N 0.25000 0.78981 0.41767 1.00000
  N2 N 0.75000 0.92405 0.16227 1.00000
  N3 N 0.75000 0.36175 0.11716 1.00000
  N4 N 0.75000 0.21019 0.58233 1.00000
  N5 N 0.25000 0.63825 0.88284 1.00000
  N6 N 0.25000 0.07595 0.83773 1.00000
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