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NpAl4H8Rh

Alexandria ALEX

Alex-ID: agm007017685 · Space group: R3m (#160)

Basic Information

Formula
NpAl4H8Rh
Alex-ID
agm007017685
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
138.18
ų
Cell a
6.4935
Å
Cell b
6.4935
Å
Cell c
6.4935
Å
α angle
47.92
°
β angle
47.92
°
γ angle
47.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl4H8Rh
Np
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3557
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-60.9677
eV
Raw total energy
-60.9677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
9.8196
Total magnetisation
3.7530
μB

Additional Information

Prototype ID

ABC4D8_120_spg160

Decomposition

Al5Rh2 AlH3 NpH3 AlRh

Computed at

2024-01-28 10:39:53.484482

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: agm007017685).

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 agm007017685
data_agm007017685
_cell_length_a     6.49350
_cell_length_b     6.49350
_cell_length_c     6.49350
_cell_angle_alpha  47.92480
_cell_angle_beta   47.92480
_cell_angle_gamma  47.92480
_cell_volume       138.17841
_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 0.37335 0.37335 0.37335 1.00000
  Al1 Al 0.57676 0.57676 0.57676 1.00000
  Al2 Al 0.97611 0.49639 0.97611 1.00000
  Al3 Al 0.49639 0.97611 0.97611 1.00000
  Al4 Al 0.97611 0.97611 0.49639 1.00000
  H1 H 0.21774 0.83458 0.21774 1.00000
  H2 H 0.83458 0.21774 0.21774 1.00000
  H3 H 0.21774 0.21774 0.83458 1.00000
  H4 H 0.20465 0.20465 0.20465 1.00000
  H5 H 0.80888 0.33118 0.80888 1.00000
  H6 H 0.33118 0.80888 0.80888 1.00000
  H7 H 0.80888 0.80888 0.33118 1.00000
  H8 H 0.74380 0.74380 0.74380 1.00000
  Rh1 Rh 0.93382 0.93382 0.93382 1.00000
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