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Np2SbH

Alexandria ALEX

Alex-ID: agm005715366 · Space group: Cm (#8)

Basic Information

Formula
Np2SbH
Alex-ID
agm005715366
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.72
ų
Cell a
5.4332
Å
Cell b
3.6100
Å
Cell c
5.1774
Å
α angle
69.59
°
β angle
68.23
°
γ angle
48.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2SbH
Np
2.00 · 50.0%
Sb
1.00 · 25.0%
H
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.2040
eV/atom
Corrected total energy
-34.0596
eV
Raw total energy
-34.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.1802
Total magnetisation
1.8577
μB

Additional Information

Prototype ID

ABC2_5512_spg1

Decomposition

Np2SbH2 Np2Sb

Computed at

2023-07-10 05:43:27.499473

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: agm005715366).

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 agm005715366
data_agm005715366
_cell_length_a     5.43323
_cell_length_b     3.61000
_cell_length_c     5.17735
_cell_angle_alpha  69.58884
_cell_angle_beta   68.22830
_cell_angle_gamma  48.37014
_cell_volume       69.71788
_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 0.00851 0.12567 0.85656 1.00000
  Np2 Np 0.18111 0.31734 0.12838 1.00000
  Sb1 Sb 0.59460 0.22222 0.49153 1.00000
  H1 H 0.71577 0.83477 0.02354 1.00000
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