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Np4Sb3H2

Alexandria ALEX

Alex-ID: agm005607113 · Space group: C2/m (#12)

Basic Information

Formula
Np4Sb3H2
Alex-ID
agm005607113
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.76
ų
Cell a
3.8428
Å
Cell b
6.0385
Å
Cell c
9.3468
Å
α angle
63.67
°
β angle
78.14
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sb3H2
Np
4.00 · 44.4%
Sb
3.00 · 33.3%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.2274
eV/atom
Corrected total energy
-72.6558
eV
Raw total energy
-72.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.0562
Total magnetisation
11.1712
μB

Additional Information

Prototype ID

A2B3C4_930_spg12

Decomposition

Np2SbH2 Np2Sb Np4Sb5

Computed at

2023-06-27 04:20:11.611841

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: agm005607113).

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 agm005607113
data_agm005607113
_cell_length_a     3.84282
_cell_length_b     6.03852
_cell_length_c     9.34677
_cell_angle_alpha  63.66619
_cell_angle_beta   78.13983
_cell_angle_gamma  71.45120
_cell_volume       183.75559
_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
  Np1 Np 0.28757 0.35909 0.06592 1.00000
  Np2 Np 0.71243 0.64091 0.93408 1.00000
  Np3 Np 0.07827 0.21235 0.63120 1.00000
  Np4 Np 0.92173 0.78765 0.36880 1.00000
  Sb1 Sb 0.34904 0.63073 0.67121 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.65096 0.36927 0.32879 1.00000
  H1 H 0.37530 0.97953 0.26977 1.00000
  H2 H 0.62470 0.02047 0.73023 1.00000
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