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Np2MnSnH

Alexandria ALEX

Alex-ID: agm007490404 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Np2MnSnH
Alex-ID
agm007490404
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
162.89
ų
Cell a
4.5888
Å
Cell b
6.5070
Å
Cell c
5.9355
Å
α angle
66.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2MnSnH
Np
4.00 · 40.0%
Mn
2.00 · 20.0%
Sn
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-85.0451
eV
Raw total energy
-85.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.7248
Total magnetisation
0.2636
μB

Additional Information

Prototype ID

ABCD2_124_spg11

Decomposition

Np2SnH2 Np2Sn Mn

Computed at

2024-05-11 19:03:30.825943

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: agm007490404).

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 agm007490404
data_agm007490404
_cell_length_a     4.58876
_cell_length_b     6.50701
_cell_length_c     5.93548
_cell_angle_alpha  66.79497
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.89035
_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 0.25000 0.50003 0.41212 1.00000
  Np2 Np 0.25000 0.91406 0.24715 1.00000
  Np3 Np 0.75000 0.49997 0.58788 1.00000
  Np4 Np 0.75000 0.08594 0.75285 1.00000
  Mn1 Mn 0.75000 0.75913 0.03191 1.00000
  Mn2 Mn 0.25000 0.24087 0.96809 1.00000
  Sn1 Sn 0.75000 0.29983 0.17710 1.00000
  Sn2 Sn 0.25000 0.70017 0.82290 1.00000
  H1 H 0.75000 0.84588 0.27118 1.00000
  H2 H 0.25000 0.15412 0.72882 1.00000
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