Navigation

HEAS Data Platform · Materials Science Database

NpTa2H10Ru

Alexandria ALEX

Alex-ID: agm098763244 · Space group: P1 (#1)

Basic Information

Formula
NpTa2H10Ru
Alex-ID
agm098763244
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.70
ų
Cell a
4.4246
Å
Cell b
4.4195
Å
Cell c
7.3563
Å
α angle
69.13
°
β angle
67.87
°
γ angle
64.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTa2H10Ru
Np
1.00 · 7.1%
Ta
2.00 · 14.3%
H
10.00 · 71.4%
Ru
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-79.6627
eV
Raw total energy
-79.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.2654
Total magnetisation
3.9428
μB

Additional Information

Prototype ID

ABC2D10_101_spg1

Decomposition

NpTa(H3Ru)2 TaH5 TaH2 NpH3

Computed at

2025-05-26 11:11:03

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: agm098763244).

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 agm098763244
data_agm098763244
_cell_length_a     4.42464
_cell_length_b     4.41952
_cell_length_c     7.35627
_cell_angle_alpha  69.12690
_cell_angle_beta   67.86681
_cell_angle_gamma  64.15896
_cell_volume       116.69963
_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 0.18062 0.18783 0.96268 1.00000
  Ta1 Ta 0.78009 0.76217 0.35026 1.00000
  Ta2 Ta 0.98156 0.97689 0.62552 1.00000
  H1 H 0.74205 0.20813 0.83410 1.00000
  H2 H 0.27308 0.79944 0.33989 1.00000
  H3 H 0.19676 0.74882 0.83407 1.00000
  H4 H 0.80643 0.24946 0.32086 1.00000
  H5 H 0.98260 0.50075 0.65313 1.00000
  H6 H 0.09770 0.64636 0.11205 1.00000
  H7 H 0.50189 0.95017 0.63460 1.00000
  H8 H 0.19365 0.29617 0.35637 1.00000
  H9 H 0.72552 0.73693 0.86381 1.00000
  H10 H 0.64847 0.06903 0.11997 1.00000
  Ru1 Ru 0.38958 0.36784 0.49270 1.00000
Get direct link