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NpMn2H8Rh

Alexandria ALEX

Alex-ID: agm007406710 · Space group: R-3 (#148)

Basic Information

Formula
NpMn2H8Rh
Alex-ID
agm007406710
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
97.27
ų
Cell a
5.8283
Å
Cell b
4.6540
Å
Cell c
4.6588
Å
α angle
60.06
°
β angle
66.57
°
γ angle
66.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn2H8Rh
Np
1.00 · 8.3%
Mn
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-65.8692
eV
Raw total energy
-65.8692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.2512
Total magnetisation
-0.8466
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

MnH2 Mn4H3 NpH6Rh

Computed at

2024-02-09 14:12:37

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: agm007406710).

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 agm007406710
data_agm007406710
_cell_length_a     5.82826
_cell_length_b     4.65403
_cell_length_c     4.65879
_cell_angle_alpha  60.06104
_cell_angle_beta   66.57214
_cell_angle_gamma  66.57121
_cell_volume       97.27478
_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 0.50000 1.00000
  Mn1 Mn 0.08115 0.30621 0.30653 1.00000
  Mn2 Mn 0.91885 0.69379 0.69347 1.00000
  H1 H 0.41810 0.19434 0.19617 1.00000
  H2 H 0.14918 0.63246 0.31719 1.00000
  H3 H 0.58190 0.80566 0.80383 1.00000
  H4 H 0.14948 0.90154 0.63226 1.00000
  H5 H 0.85052 0.09846 0.36774 1.00000
  H6 H 0.14943 0.31727 0.90195 1.00000
  H7 H 0.85057 0.68273 0.09805 1.00000
  H8 H 0.85082 0.36754 0.68281 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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