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Ho2NpN3

Alexandria ALEX

Alex-ID: agm019150094 · Space group: C2/c (#15)

Basic Information

Formula
Ho2NpN3
Alex-ID
agm019150094
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
173.41
ų
Cell a
5.9665
Å
Cell b
5.9665
Å
Cell c
5.9647
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2NpN3
Ho
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.7098
eV/atom
Corrected total energy
-112.4274
eV
Raw total energy
-112.4274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.0947
Total magnetisation
6.4866
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ho5NpN6 NpN

Computed at

2025-04-15 07:22:23

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: agm019150094).

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 agm019150094
data_agm019150094
_cell_length_a     5.96650
_cell_length_b     5.96650
_cell_length_c     5.96467
_cell_angle_alpha  80.40161
_cell_angle_beta   99.59839
_cell_angle_gamma  60.02327
_cell_volume       173.41082
_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
  Ho1 Ho 0.91619 0.91619 0.75000 1.00000
  Ho2 Ho 0.24880 0.24880 0.75000 1.00000
  Ho3 Ho 0.08381 0.08381 0.25000 1.00000
  Ho4 Ho 0.75120 0.75120 0.25000 1.00000
  Np1 Np 0.58460 0.58460 0.75000 1.00000
  Np2 Np 0.41540 0.41540 0.25000 1.00000
  N1 N 0.18210 0.65874 0.49846 1.00000
  N2 N 0.34126 0.81790 0.99846 1.00000
  N3 N 0.50000 0.00000 0.50000 1.00000
  N4 N 0.81790 0.34126 0.50154 1.00000
  N5 N 0.00000 0.50000 0.00000 1.00000
  N6 N 0.65874 0.18210 0.00154 1.00000
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