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Hf3Co2Ru

Alexandria ALEX

Alex-ID: agm033333883 · Space group: Cmmm (#65)

Basic Information

Formula
Hf3Co2Ru
Alex-ID
agm033333883
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.55
ų
Cell a
4.5258
Å
Cell b
3.1844
Å
Cell c
7.1411
Å
α angle
90.00
°
β angle
108.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Co2Ru
Hf
3.00 · 50.0%
Co
2.00 · 33.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.5089
eV/atom
Corrected total energy
-56.4368
eV
Raw total energy
-56.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
4.0672
Total magnetisation
1.7717
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

HfCo HfRu

Computed at

2025-04-13 15:33:07

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: agm033333883).

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 agm033333883
data_agm033333883
_cell_length_a     4.52576
_cell_length_b     3.18445
_cell_length_c     7.14105
_cell_angle_alpha  90.00000
_cell_angle_beta   108.59276
_cell_angle_gamma  90.00000
_cell_volume       97.54574
_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 0.50000 0.00000 1.00000
  Hf2 Hf 0.16962 0.50000 0.33906 1.00000
  Hf3 Hf 0.83038 0.50000 0.66094 1.00000
  Co1 Co 0.66683 0.00000 0.33228 1.00000
  Co2 Co 0.33317 0.00000 0.66772 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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