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MgNp(H3Rh)2

Alexandria ALEX

Alex-ID: agm007458201 · Space group: C2/c (#15)

Basic Information

Formula
MgNp(H3Rh)2
Alex-ID
agm007458201
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.17
ų
Cell a
5.8743
Å
Cell b
5.8743
Å
Cell c
5.7806
Å
α angle
78.66
°
β angle
78.66
°
γ angle
99.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNp(H3Rh)2
Mg
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.3250
eV/atom
Corrected total energy
-103.8528
eV
Raw total energy
-103.8528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.3755
Total magnetisation
6.7674
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

MgH2Rh NpH5Rh NpHRh3 NpH3

Computed at

2024-02-09 04:47:21

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: agm007458201).

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 agm007458201
data_agm007458201
_cell_length_a     5.87431
_cell_length_b     5.87431
_cell_length_c     5.78064
_cell_angle_alpha  78.65916
_cell_angle_beta   78.65916
_cell_angle_gamma  99.81553
_cell_volume       187.16887
_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
  Mg1 Mg 0.59838 0.40162 0.25000 1.00000
  Mg2 Mg 0.40162 0.59838 0.75000 1.00000
  Np1 Np 0.16117 0.83883 0.25000 1.00000
  Np2 Np 0.83883 0.16117 0.75000 1.00000
  H1 H 0.55102 0.08170 0.11885 1.00000
  H2 H 0.91830 0.44898 0.38115 1.00000
  H3 H 0.44898 0.91830 0.88115 1.00000
  H4 H 0.08170 0.55102 0.61885 1.00000
  H5 H 0.82142 0.81201 0.06038 1.00000
  H6 H 0.18799 0.17858 0.43962 1.00000
  H7 H 0.17858 0.18799 0.93962 1.00000
  H8 H 0.81201 0.82142 0.56038 1.00000
  H9 H 0.46325 0.67930 0.38159 1.00000
  H10 H 0.32070 0.53675 0.11841 1.00000
  H11 H 0.53675 0.32070 0.61841 1.00000
  H12 H 0.67930 0.46325 0.88159 1.00000
  Rh1 Rh 0.93109 0.68044 0.82144 1.00000
  Rh2 Rh 0.31956 0.06891 0.67856 1.00000
  Rh3 Rh 0.06891 0.31956 0.17856 1.00000
  Rh4 Rh 0.68044 0.93109 0.32144 1.00000
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