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NpReH4

Alexandria ALEX

Alex-ID: agm007364286 · Space group: C222_1 (#20)

Basic Information

Formula
NpReH4
Alex-ID
agm007364286
Elements
3
Sites
12
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
108.56
ų
Cell a
4.6209
Å
Cell b
3.9478
Å
Cell c
6.2691
Å
α angle
108.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpReH4
Np
2.00 · 16.7%
Re
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.1465
eV/atom
Corrected total energy
-78.4532
eV
Raw total energy
-78.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
13.3586
Total magnetisation
6.3943
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

Re8H H2 NpH3

Computed at

2024-04-17 19:21:53.491318

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: agm007364286).

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 agm007364286
data_agm007364286
_cell_length_a     4.62089
_cell_length_b     3.94782
_cell_length_c     6.26911
_cell_angle_alpha  108.32591
_cell_angle_beta   90.00147
_cell_angle_gamma  90.00014
_cell_volume       108.56382
_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 0.75000 0.63478 0.26889 1.00000
  Np2 Np 0.25006 0.36528 0.73120 1.00000
  Re1 Re 0.75001 0.90394 0.80824 1.00000
  Re2 Re 0.25007 0.09606 0.19175 1.00000
  H1 H 0.48209 0.78824 0.60161 1.00000
  H2 H 0.51807 0.18712 0.39828 1.00000
  H3 H 0.01811 0.81288 0.60173 1.00000
  H4 H 0.98218 0.21173 0.39837 1.00000
  H5 H 0.75003 0.39604 0.79247 1.00000
  H6 H 0.25004 0.60390 0.20737 1.00000
  H7 H 0.49975 0.80515 0.99985 1.00000
  H8 H 0.99960 0.19488 0.00023 1.00000
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