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Np4SnSbH

Alexandria ALEX

Alex-ID: agm006844779 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Np4SnSbH
Alex-ID
agm006844779
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
266.26
ų
Cell a
10.3107
Å
Cell b
10.3107
Å
Cell c
5.2107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4SnSbH
Np
8.00 · 57.1%
Sn
2.00 · 14.3%
Sb
2.00 · 14.3%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3841
eV/atom
Formation energy
0.1560
eV/atom
Corrected total energy
-124.0722
eV
Raw total energy
-124.0722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
28.7512
Total magnetisation
0.0943
μB

Additional Information

Prototype ID

ABCD4_589_spg63

Decomposition

Np2Sn Np2Sb Np2SnH2

Computed at

2024-03-06 05:59:26.359995

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: agm006844779).

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 agm006844779
data_agm006844779
_cell_length_a     10.31067
_cell_length_b     10.31067
_cell_length_c     5.21075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.27251
_cell_volume       266.25503
_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 0.47207 0.52793 0.75000 1.00000
  Np2 Np 0.97406 0.02594 0.25000 1.00000
  Np3 Np 0.52793 0.47207 0.25000 1.00000
  Np4 Np 0.02594 0.97406 0.75000 1.00000
  Np5 Np 0.00000 0.50000 0.00000 1.00000
  Np6 Np 0.50000 0.00000 0.50000 1.00000
  Np7 Np 0.00000 0.50000 0.50000 1.00000
  Np8 Np 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.62266 0.37734 0.75000 1.00000
  Sn2 Sn 0.37734 0.62266 0.25000 1.00000
  Sb1 Sb 0.12348 0.87652 0.25000 1.00000
  Sb2 Sb 0.87652 0.12348 0.75000 1.00000
  H1 H 0.81656 0.18344 0.25000 1.00000
  H2 H 0.18344 0.81656 0.75000 1.00000
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