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NpGeH2Os

Alexandria ALEX

Alex-ID: agm007281664 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NpGeH2Os
Alex-ID
agm007281664
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.56
ų
Cell a
5.5986
Å
Cell b
5.5986
Å
Cell c
5.8028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGeH2Os
Np
2.00 · 20.0%
Ge
2.00 · 20.0%
H
4.00 · 40.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-73.2034
eV
Raw total energy
-73.2034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
15.3510
Total magnetisation
7.4937
μB

Additional Information

Prototype ID

ABCD2_2111_spg11

Decomposition

Ge2Os Np4Ge6Os7 Os NpH3

Computed at

2024-04-07 01:47:50

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: agm007281664).

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 agm007281664
data_agm007281664
_cell_length_a     5.59861
_cell_length_b     5.59861
_cell_length_c     5.80279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.06193
_cell_volume       121.55871
_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 0.29448 0.70552 0.75000 1.00000
  Np2 Np 0.70552 0.29448 0.25000 1.00000
  Ge1 Ge 0.58161 0.41839 0.75000 1.00000
  Ge2 Ge 0.41839 0.58161 0.25000 1.00000
  H1 H 0.83602 0.16398 0.93483 1.00000
  H2 H 0.16398 0.83602 0.06517 1.00000
  H3 H 0.83602 0.16398 0.56517 1.00000
  H4 H 0.16398 0.83602 0.43483 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
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