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NpH8Rh2Au

Alexandria ALEX

Alex-ID: agm007573809 · Space group: C2/m (#12)

Basic Information

Formula
NpH8Rh2Au
Alex-ID
agm007573809
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.49
ų
Cell a
4.8293
Å
Cell b
4.8293
Å
Cell c
6.0835
Å
α angle
70.24
°
β angle
70.24
°
γ angle
52.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH8Rh2Au
Np
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.0539
eV/atom
Corrected total energy
-57.4855
eV
Raw total energy
-57.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
9.5946
Total magnetisation
4.1933
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Np(H2Rh)3 NpH6Rh H8Rh3 Au

Computed at

2024-02-09 05:25:22

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: agm007573809).

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 agm007573809
data_agm007573809
_cell_length_a     4.82935
_cell_length_b     4.82935
_cell_length_c     6.08355
_cell_angle_alpha  70.23747
_cell_angle_beta   70.23747
_cell_angle_gamma  52.67738
_cell_volume       104.49227
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.93941 0.93941 0.16056 1.00000
  H2 H 0.74564 0.74564 0.61316 1.00000
  H3 H 0.06059 0.06059 0.83944 1.00000
  H4 H 0.25436 0.25436 0.38684 1.00000
  H5 H 0.52843 0.05795 0.85917 1.00000
  H6 H 0.47157 0.94205 0.14083 1.00000
  H7 H 0.05795 0.52843 0.85917 1.00000
  H8 H 0.94205 0.47157 0.14083 1.00000
  Rh1 Rh 0.26619 0.26619 0.66510 1.00000
  Rh2 Rh 0.73381 0.73381 0.33490 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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