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NpCo2H8Ru

Alexandria ALEX

Alex-ID: agm007161981 · Space group: P-1 (#2)

Basic Information

Formula
NpCo2H8Ru
Alex-ID
agm007161981
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.65
ų
Cell a
4.8365
Å
Cell b
4.9935
Å
Cell c
5.0010
Å
α angle
74.95
°
β angle
111.30
°
γ angle
126.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCo2H8Ru
Np
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-63.3217
eV
Raw total energy
-63.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.3677
Total magnetisation
2.5465
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Np(CoH3)2 Ru H8Ru3

Computed at

2024-03-26 07:46:21.221419

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: agm007161981).

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 agm007161981
data_agm007161981
_cell_length_a     4.83654
_cell_length_b     4.99352
_cell_length_c     5.00095
_cell_angle_alpha  74.94644
_cell_angle_beta   111.29642
_cell_angle_gamma  126.19124
_cell_volume       90.65445
_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 0.00000 0.00000 1.00000
  Co1 Co 0.06942 0.10042 0.24824 1.00000
  Co2 Co 0.93058 0.89958 0.75176 1.00000
  H1 H 0.06264 0.24306 0.89145 1.00000
  H2 H 0.54101 0.25793 0.34595 1.00000
  H3 H 0.93736 0.75694 0.10855 1.00000
  H4 H 0.82062 0.76230 0.42893 1.00000
  H5 H 0.17938 0.23770 0.57107 1.00000
  H6 H 0.14554 0.47622 0.22675 1.00000
  H7 H 0.85446 0.52378 0.77325 1.00000
  H8 H 0.45899 0.74207 0.65405 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
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