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Ho3(NpRu2)2

Alexandria ALEX

Alex-ID: agm005647300 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(NpRu2)2
Alex-ID
agm005647300
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.53
ų
Cell a
4.2157
Å
Cell b
5.7415
Å
Cell c
8.8141
Å
α angle
99.13
°
β angle
90.00
°
γ angle
111.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(NpRu2)2
Ho
3.00 · 33.3%
Np
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.2900
eV/atom
Corrected total energy
-79.3302
eV
Raw total energy
-79.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.0582
Total magnetisation
5.1878
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

Ho2NpRu3 Ho5Ru2 Np

Computed at

2023-06-28 02:47:14.520244

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: agm005647300).

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 agm005647300
data_agm005647300
_cell_length_a     4.21568
_cell_length_b     5.74154
_cell_length_c     8.81410
_cell_angle_alpha  99.13211
_cell_angle_beta   89.99999
_cell_angle_gamma  111.53815
_cell_volume       195.53385
_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
  Ho1 Ho 0.37524 0.75047 0.61141 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.62476 0.24953 0.38859 1.00000
  Np1 Np 0.32753 0.65506 0.21884 1.00000
  Np2 Np 0.67247 0.34494 0.78116 1.00000
  Ru1 Ru 0.71753 0.43506 0.09422 1.00000
  Ru2 Ru 0.08969 0.17939 0.63382 1.00000
  Ru3 Ru 0.91031 0.82061 0.36618 1.00000
  Ru4 Ru 0.28247 0.56494 0.90578 1.00000
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