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HfNbRu2

Alexandria ALEX

Alex-ID: agm005657537 · Space group: Pmma (#51)

Basic Information

Formula
HfNbRu2
Alex-ID
agm005657537
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
132.35
ų
Cell a
3.1653
Å
Cell b
4.5467
Å
Cell c
9.1963
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbRu2
Hf
2.00 · 25.0%
Nb
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.4960
eV/atom
Corrected total energy
-81.1175
eV
Raw total energy
-81.1175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8368_spg59

Decomposition

Nb3Ru5 Nb5Ru3 HfRu

Computed at

2023-07-12 07:35:44.342481

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: agm005657537).

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 agm005657537
data_agm005657537
_cell_length_a     3.16525
_cell_length_b     4.54671
_cell_length_c     9.19633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.34866
_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
  Hf1 Hf 0.50000 0.25000 0.37408 1.00000
  Hf2 Hf 0.50000 0.75000 0.62592 1.00000
  Nb1 Nb 0.50000 0.25000 0.88221 1.00000
  Nb2 Nb 0.50000 0.75000 0.11779 1.00000
  Ru1 Ru 0.00000 0.25000 0.13299 1.00000
  Ru2 Ru 0.00000 0.75000 0.86701 1.00000
  Ru3 Ru 0.00000 0.25000 0.62768 1.00000
  Ru4 Ru 0.00000 0.75000 0.37232 1.00000
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