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NpZn2H8Rh

Alexandria ALEX

Alex-ID: agm007406732 · Space group: P-1 (#2)

Basic Information

Formula
NpZn2H8Rh
Alex-ID
agm007406732
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.52
ų
Cell a
4.1786
Å
Cell b
4.4678
Å
Cell c
5.7221
Å
α angle
94.35
°
β angle
89.73
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2H8Rh
Np
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.1052
eV/atom
Corrected total energy
-50.0291
eV
Raw total energy
-50.0291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
5.9252
Total magnetisation
3.9786
μB

Additional Information

Prototype ID

ABC2D8_493_spg2

Decomposition

Zn2Rh NpH3 H2

Computed at

2024-03-06 00:42:15.625839

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: agm007406732).

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 agm007406732
data_agm007406732
_cell_length_a     4.17858
_cell_length_b     4.46781
_cell_length_c     5.72210
_cell_angle_alpha  94.35332
_cell_angle_beta   89.73086
_cell_angle_gamma  89.98452
_cell_volume       106.51708
_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 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.49668 0.93532 0.28193 1.00000
  Zn2 Zn 0.50332 0.06468 0.71807 1.00000
  H1 H 0.96742 0.30201 0.85050 1.00000
  H2 H 0.50360 0.55415 0.32353 1.00000
  H3 H 0.03258 0.69799 0.14950 1.00000
  H4 H 0.75977 0.22368 0.17229 1.00000
  H5 H 0.24023 0.77632 0.82771 1.00000
  H6 H 0.24552 0.23480 0.15632 1.00000
  H7 H 0.75448 0.76520 0.84368 1.00000
  H8 H 0.49640 0.44585 0.67647 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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