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Hf3(AsRu)4

Alexandria ALEX

Alex-ID: agm009698144 · Space group: Immm (#71)

Basic Information

Formula
Hf3(AsRu)4
Alex-ID
agm009698144
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.04
ų
Cell a
13.6309
Å
Cell b
13.6309
Å
Cell c
13.6309
Å
α angle
166.70
°
β angle
161.80
°
γ angle
22.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(AsRu)4
Hf
3.00 · 27.3%
As
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
-0.4648
eV/atom
Corrected total energy
-90.6742
eV
Raw total energy
-90.6742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
8.2544
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Hf4As6Ru7 HfAsRu As2Ru

Computed at

2024-03-22 09:14:30.043326

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: agm009698144).

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 agm009698144
data_agm009698144
_cell_length_a     13.63086
_cell_length_b     13.63086
_cell_length_c     13.63086
_cell_angle_alpha  166.69564
_cell_angle_beta   161.79580
_cell_angle_gamma  22.61486
_cell_volume       182.04233
_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 0.14389 0.64389 0.50000 1.00000
  Hf2 Hf 0.85611 0.35611 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  As1 As 0.68843 0.18843 0.50000 1.00000
  As2 As 0.05208 0.05208 0.00000 1.00000
  As3 As 0.94792 0.94792 0.00000 1.00000
  As4 As 0.31157 0.81157 0.50000 1.00000
  Ru1 Ru 0.23409 0.23409 0.00000 1.00000
  Ru2 Ru 0.40349 0.90349 0.50000 1.00000
  Ru3 Ru 0.59651 0.09651 0.50000 1.00000
  Ru4 Ru 0.76591 0.76591 0.00000 1.00000
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