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Ca5NpN5

Alexandria ALEX

Alex-ID: agm003674322 · Space group: C2/m (#12)

Basic Information

Formula
Ca5NpN5
Alex-ID
agm003674322
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.86
ų
Cell a
4.9232
Å
Cell b
6.0809
Å
Cell c
6.9394
Å
α angle
107.11
°
β angle
90.00
°
γ angle
113.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5NpN5
Ca
5.00 · 45.5%
Np
1.00 · 9.1%
N
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.2109
eV/atom
Corrected total energy
-76.0337
eV
Raw total energy
-76.0337
eV

Electronic Structure

Indirect band gap
0.2484
eV
Direct band gap
0.3579
eV
DOS at Fermi level
0.4997
Total magnetisation
2.0012
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ca3NpN4 Ca2N

Computed at

2022-04-09 15:18:25.028034

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: agm003674322).

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 agm003674322
data_agm003674322
_cell_length_a     4.92317
_cell_length_b     6.08093
_cell_length_c     6.93940
_cell_angle_alpha  107.10926
_cell_angle_beta   90.00000
_cell_angle_gamma  113.87887
_cell_volume       179.86488
_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 0.68013 0.36026 0.32298 1.00000
  Ca2 Ca 0.67055 0.34110 0.84654 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.32945 0.65890 0.15346 1.00000
  Ca5 Ca 0.31987 0.63974 0.67702 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  N1 N 0.85923 0.71846 0.15102 1.00000
  N2 N 0.85050 0.70099 0.70117 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.14950 0.29901 0.29883 1.00000
  N5 N 0.14077 0.28154 0.84898 1.00000
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