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HRuW

Alexandria ALEX

Alex-ID: agm005694339 · Space group: Cmme (#67)

Basic Information

Formula
HRuW
Alex-ID
agm005694339
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
66.44
ų
Cell a
4.0358
Å
Cell b
4.0577
Å
Cell c
4.0570
Å
α angle
90.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HRuW
H
2.00 · 33.3%
Ru
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
0.1458
eV/atom
Corrected total energy
-50.0628
eV
Raw total energy
-50.0628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
2.1152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9811_spg67

Decomposition

HRu3W H2 W

Computed at

2023-06-19 09:47:41.737467

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: agm005694339).

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 agm005694339
data_agm005694339
_cell_length_a     4.03582
_cell_length_b     4.05767
_cell_length_c     4.05698
_cell_angle_alpha  90.23980
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00084
_cell_volume       66.43664
_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
  H1 H 0.62143 0.42121 0.90418 1.00000
  H2 H 0.17027 0.92122 0.40417 1.00000
  Ru1 Ru 0.39534 0.67094 0.15397 1.00000
  Ru2 Ru 0.39614 0.17100 0.65403 1.00000
  W1 W 0.89583 0.67094 0.65393 1.00000
  W2 W 0.89580 0.17093 0.15393 1.00000
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