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CaNp2N3

Alexandria ALEX

Alex-ID: agm017174469 · Space group: C2/m (#12)

Basic Information

Formula
CaNp2N3
Alex-ID
agm017174469
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.78
ų
Cell a
6.0205
Å
Cell b
6.0205
Å
Cell c
6.0346
Å
α angle
80.46
°
β angle
99.54
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNp2N3
Ca
2.00 · 16.7%
Np
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.3031
eV/atom
Corrected total energy
-119.1193
eV
Raw total energy
-119.1193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.3878
Total magnetisation
13.8465
μB

Additional Information

Prototype ID

AB2C3_2113_spg1

Decomposition

NpN Ca2NpN3

Computed at

2025-04-14 05:06:37

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: agm017174469).

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 agm017174469
data_agm017174469
_cell_length_a     6.02046
_cell_length_b     6.02046
_cell_length_c     6.03456
_cell_angle_alpha  80.45806
_cell_angle_beta   99.54194
_cell_angle_gamma  60.03217
_cell_volume       178.77900
_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 0.66638 0.66638 0.50000 1.00000
  Ca2 Ca 0.33362 0.33362 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.83098 0.83098 0.00000 1.00000
  Np4 Np 0.16902 0.16902 0.00000 1.00000
  N1 N 0.77599 0.22401 0.76937 1.00000
  N2 N 0.22401 0.77599 0.23063 1.00000
  N3 N 0.08897 0.59814 0.76660 1.00000
  N4 N 0.40186 0.91103 0.76660 1.00000
  N5 N 0.59814 0.08897 0.23340 1.00000
  N6 N 0.91103 0.40186 0.23340 1.00000
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