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NdHf(H3Ru)2

Alexandria ALEX

Alex-ID: agm007683099 · Space group: P-1 (#2)

Basic Information

Formula
NdHf(H3Ru)2
Alex-ID
agm007683099
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.74
ų
Cell a
4.6521
Å
Cell b
4.5548
Å
Cell c
6.2916
Å
α angle
69.26
°
β angle
67.02
°
γ angle
59.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHf(H3Ru)2
Nd
1.00 · 10.0%
Hf
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.4424
eV/atom
Corrected total energy
-57.1397
eV
Raw total energy
-57.1397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_392_spg2

Decomposition

HfH3Ru NdH5Ru HfRu

Computed at

2024-03-15 23:53:04.993539

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: agm007683099).

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 agm007683099
data_agm007683099
_cell_length_a     4.65208
_cell_length_b     4.55479
_cell_length_c     6.29156
_cell_angle_alpha  69.25673
_cell_angle_beta   67.02111
_cell_angle_gamma  59.56070
_cell_volume       103.74338
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59471 0.15440 0.86357 1.00000
  H2 H 0.57228 0.07377 0.31033 1.00000
  H3 H 0.95852 0.41949 0.68559 1.00000
  H4 H 0.40529 0.84560 0.13643 1.00000
  H5 H 0.42772 0.92623 0.68967 1.00000
  H6 H 0.04148 0.58051 0.31441 1.00000
  Ru1 Ru 0.28700 0.28708 0.13565 1.00000
  Ru2 Ru 0.71300 0.71292 0.86435 1.00000
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