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LiCaNp2N5

Alexandria ALEX

Alex-ID: agm005176789 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LiCaNp2N5
Alex-ID
agm005176789
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
221.98
ų
Cell a
6.3271
Å
Cell b
6.3271
Å
Cell c
7.1248
Å
α angle
116.36
°
β angle
116.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaNp2N5
Li
2.00 · 11.1%
Ca
2.00 · 11.1%
Np
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2117
eV/atom
Formation energy
-1.0210
eV/atom
Corrected total energy
-157.4979
eV
Raw total energy
-157.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
14.8963
Total magnetisation
4.0143
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Li3NpN3 Ca3NpN4 CaN6 Np4N7

Computed at

2023-01-09 13:08:38.080465

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: agm005176789).

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 agm005176789
data_agm005176789
_cell_length_a     6.32710
_cell_length_b     6.32710
_cell_length_c     7.12478
_cell_angle_alpha  116.36068
_cell_angle_beta   116.36068
_cell_angle_gamma  90.00000
_cell_volume       221.97646
_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
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.25000 0.25000 0.50000 1.00000
  Ca2 Ca 0.75000 0.75000 0.50000 1.00000
  Np1 Np 0.16842 0.33158 0.00000 1.00000
  Np2 Np 0.66842 0.16842 1.00000 1.00000
  Np3 Np 0.33158 0.83158 0.00000 1.00000
  Np4 Np 0.83158 0.66842 0.00000 1.00000
  N1 N 0.96535 0.46535 0.24373 1.00000
  N2 N 0.72162 0.22162 0.75627 1.00000
  N3 N 0.03465 0.53465 0.75627 1.00000
  N4 N 0.22162 0.03465 0.75627 1.00000
  N5 N 0.53465 0.72162 0.75627 1.00000
  N6 N 0.77838 0.96535 0.24373 1.00000
  N7 N 0.46535 0.27838 0.24373 1.00000
  N8 N 0.27838 0.77838 0.24373 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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