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CeNp(H3Ru)2

Alexandria ALEX

Alex-ID: agm007709131 · Space group: C2/c (#15)

Basic Information

Formula
CeNp(H3Ru)2
Alex-ID
agm007709131
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.99
ų
Cell a
6.0142
Å
Cell b
6.0142
Å
Cell c
6.2713
Å
α angle
76.17
°
β angle
76.17
°
γ angle
99.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp(H3Ru)2
Ce
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.3203
eV/atom
Corrected total energy
-120.1355
eV
Raw total energy
-120.1355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
18.8415
Total magnetisation
6.5948
μB

Additional Information

Prototype ID

ABC2D6_422_spg15

Decomposition

Np2Ru CeH5Ru NpRu3 NpH3

Computed at

2024-03-05 19:06:23.609069

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: agm007709131).

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 agm007709131
data_agm007709131
_cell_length_a     6.01418
_cell_length_b     6.01418
_cell_length_c     6.27132
_cell_angle_alpha  76.16529
_cell_angle_beta   76.16529
_cell_angle_gamma  99.33756
_cell_volume       207.99264
_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
  Ce1 Ce 0.85422 0.14578 0.75000 1.00000
  Ce2 Ce 0.14578 0.85422 0.25000 1.00000
  Np1 Np 0.40164 0.59836 0.75000 1.00000
  Np2 Np 0.59836 0.40164 0.25000 1.00000
  H1 H 0.44128 0.91973 0.88957 1.00000
  H2 H 0.08027 0.55872 0.61043 1.00000
  H3 H 0.55872 0.08027 0.11043 1.00000
  H4 H 0.91973 0.44128 0.38957 1.00000
  H5 H 0.18174 0.20391 0.94291 1.00000
  H6 H 0.79609 0.81826 0.55709 1.00000
  H7 H 0.81826 0.79609 0.05709 1.00000
  H8 H 0.20391 0.18174 0.44291 1.00000
  H9 H 0.55733 0.31348 0.62989 1.00000
  H10 H 0.68652 0.44267 0.87011 1.00000
  H11 H 0.44267 0.68652 0.37011 1.00000
  H12 H 0.31348 0.55733 0.12989 1.00000
  Ru1 Ru 0.06703 0.32955 0.18015 1.00000
  Ru2 Ru 0.67045 0.93297 0.31985 1.00000
  Ru3 Ru 0.93297 0.67045 0.81985 1.00000
  Ru4 Ru 0.32955 0.06703 0.68015 1.00000
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