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HfNp2(SbN)2

Alexandria ALEX

Alex-ID: agm017337825 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HfNp2(SbN)2
Alex-ID
agm017337825
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.16
ų
Cell a
6.1951
Å
Cell b
6.1951
Å
Cell c
7.3301
Å
α angle
60.55
°
β angle
119.45
°
γ angle
143.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNp2(SbN)2
Hf
1.00 · 14.3%
Np
2.00 · 28.6%
Sb
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-1.0478
eV/atom
Corrected total energy
-67.3192
eV
Raw total energy
-67.3192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.2468
Total magnetisation
6.2659
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

HfN NpSb2 Np4Sb5 Np2SbN2

Computed at

2025-04-18 19:30:29

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: agm017337825).

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 agm017337825
data_agm017337825
_cell_length_a     6.19513
_cell_length_b     6.19513
_cell_length_c     7.33006
_cell_angle_alpha  60.54910
_cell_angle_beta   119.45090
_cell_angle_gamma  143.80991
_cell_volume       142.16394
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.19453 0.80547 0.76692 1.00000
  Np2 Np 0.80547 0.19453 0.23308 1.00000
  Sb1 Sb 0.56817 0.43183 0.34363 1.00000
  Sb2 Sb 0.43183 0.56817 0.65637 1.00000
  N1 N 0.20237 0.79763 0.07902 1.00000
  N2 N 0.79763 0.20237 0.92098 1.00000
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