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NpZn2H8Rh

Alexandria ALEX

Alex-ID: agm004912930 · Space group: P-1 (#2)

Basic Information

Formula
NpZn2H8Rh
Alex-ID
agm004912930
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.00
ų
Cell a
4.3374
Å
Cell b
5.2988
Å
Cell c
6.6187
Å
α angle
43.14
°
β angle
89.80
°
γ angle
89.03
°

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
0.1153
eV/atom
Formation energy
-0.0987
eV/atom
Corrected total energy
-49.9503
eV
Raw total energy
-49.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
7.5701
Total magnetisation
4.1651
μB

Additional Information

Prototype ID

ABC2D8_734_spg2

Decomposition

Zn2Rh NpH3 H2

Computed at

2023-01-01 22:27:46.423085

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: agm004912930).

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 agm004912930
data_agm004912930
_cell_length_a     4.33742
_cell_length_b     5.29878
_cell_length_c     6.61875
_cell_angle_alpha  43.14182
_cell_angle_beta   89.80373
_cell_angle_gamma  89.03067
_cell_volume       103.99614
_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 0.00000 0.50000 1.00000
  Zn1 Zn 0.50895 0.35890 0.90574 1.00000
  Zn2 Zn 0.49105 0.64110 0.09426 1.00000
  H1 H 0.18858 0.71546 0.32355 1.00000
  H2 H 0.90323 0.65612 0.03178 1.00000
  H3 H 0.72577 0.90951 0.22651 1.00000
  H4 H 0.81142 0.28454 0.67645 1.00000
  H5 H 0.09677 0.34388 0.96822 1.00000
  H6 H 0.27423 0.09049 0.77349 1.00000
  H7 H 0.50147 0.77340 0.54058 1.00000
  H8 H 0.49853 0.22660 0.45942 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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