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Ca2NpN3

Alexandria ALEX

Alex-ID: agm005658995 · Space group: R-3c (#167)

Basic Information

Formula
Ca2NpN3
Alex-ID
agm005658995
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
174.07
ų
Cell a
5.8650
Å
Cell b
5.8650
Å
Cell c
6.7535
Å
α angle
64.26
°
β angle
64.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NpN3
Ca
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2830
eV/atom
Formation energy
-1.0823
eV/atom
Corrected total energy
-94.5921
eV
Raw total energy
-94.5921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0614
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

Ca2NpN3

Computed at

2023-08-23 19:28:46.974280

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: agm005658995).

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 agm005658995
data_agm005658995
_cell_length_a     5.86496
_cell_length_b     5.86496
_cell_length_c     6.75350
_cell_angle_alpha  64.26455
_cell_angle_beta   64.26455
_cell_angle_gamma  60.00000
_cell_volume       174.06716
_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 0.17267 0.17267 0.48198 1.00000
  Ca2 Ca 0.32733 0.32733 0.01802 1.00000
  Ca3 Ca 0.82733 0.82733 0.51802 1.00000
  Ca4 Ca 0.67267 0.67267 0.98198 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  N1 N 0.87024 0.62976 0.25000 1.00000
  N2 N 0.25000 0.87024 0.25000 1.00000
  N3 N 0.75000 0.12976 0.75000 1.00000
  N4 N 0.37024 0.75000 0.75000 1.00000
  N5 N 0.12976 0.37024 0.75000 1.00000
  N6 N 0.62976 0.25000 0.25000 1.00000
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