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NbZn(H4Ru)2

Alexandria ALEX

Alex-ID: agm007621947 · Space group: P1 (#1)

Basic Information

Formula
NbZn(H4Ru)2
Alex-ID
agm007621947
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.70
ų
Cell a
4.6861
Å
Cell b
4.2605
Å
Cell c
5.4896
Å
α angle
91.48
°
β angle
110.58
°
γ angle
117.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn(H4Ru)2
Nb
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-55.4485
eV
Raw total energy
-55.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
3.6640
Total magnetisation
1.2743
μB

Additional Information

Prototype ID

ABC2D8_282_spg2

Decomposition

Zn2H6Ru NbH2 ZnH6Ru NbH3Ru2

Computed at

2025-05-28 06:02:20

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: agm007621947).

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 agm007621947
data_agm007621947
_cell_length_a     4.68606
_cell_length_b     4.26051
_cell_length_c     5.48956
_cell_angle_alpha  91.47946
_cell_angle_beta   110.57620
_cell_angle_gamma  117.45204
_cell_volume       88.69542
_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
  Nb1 Nb 0.95929 0.46589 0.45439 1.00000
  Zn1 Zn 0.96421 0.96829 0.04529 1.00000
  H1 H 0.18191 0.16610 0.61805 1.00000
  H2 H 0.73877 0.60622 0.67208 1.00000
  H3 H 0.79355 0.87993 0.36945 1.00000
  H4 H 0.83968 0.17948 0.71860 1.00000
  H5 H 0.36861 0.89570 0.39672 1.00000
  H6 H 0.38454 0.79388 0.80649 1.00000
  H7 H 0.48390 0.16580 0.11220 1.00000
  H8 H 0.30790 0.40327 0.33439 1.00000
  Ru1 Ru 0.60180 0.28368 0.83995 1.00000
  Ru2 Ru 0.37585 0.69176 0.13239 1.00000
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