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NpAl(H4Rh)2

Alexandria ALEX

Alex-ID: agm007306205 · Space group: P-1 (#2)

Basic Information

Formula
NpAl(H4Rh)2
Alex-ID
agm007306205
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.65
ų
Cell a
3.8354
Å
Cell b
4.3661
Å
Cell c
7.4790
Å
α angle
95.58
°
β angle
109.63
°
γ angle
114.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl(H4Rh)2
Np
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-0.2147
eV/atom
Corrected total energy
-59.8841
eV
Raw total energy
-59.8841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.1636
Total magnetisation
3.9221
μB

Additional Information

Prototype ID

ABC2D8_985_spg12

Decomposition

NpH6Rh H2 AlRh

Computed at

2024-03-26 07:29:46.200659

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: agm007306205).

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 agm007306205
data_agm007306205
_cell_length_a     3.83538
_cell_length_b     4.36607
_cell_length_c     7.47903
_cell_angle_alpha  95.58355
_cell_angle_beta   109.63112
_cell_angle_gamma  114.05350
_cell_volume       103.64638
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.21991 0.87894 0.84144 1.00000
  H2 H 0.41763 0.46322 0.80396 1.00000
  H3 H 0.64540 0.01800 0.72902 1.00000
  H4 H 0.78009 0.12106 0.15856 1.00000
  H5 H 0.58237 0.53678 0.19604 1.00000
  H6 H 0.35460 0.98200 0.27098 1.00000
  H7 H 0.25712 0.58413 0.45080 1.00000
  H8 H 0.74288 0.41587 0.54920 1.00000
  Rh1 Rh 0.09356 0.54498 0.20484 1.00000
  Rh2 Rh 0.90644 0.45502 0.79516 1.00000
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