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HfScCo8Ru3

Alexandria ALEX

Alex-ID: agm010656742 · Space group: Imm2 (#44)

Basic Information

Formula
HfScCo8Ru3
Alex-ID
agm010656742
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
171.17
ų
Cell a
6.4716
Å
Cell b
6.4716
Å
Cell c
6.4716
Å
α angle
137.31
°
β angle
98.27
°
γ angle
96.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScCo8Ru3
Hf
1.00 · 7.7%
Sc
1.00 · 7.7%
Co
8.00 · 61.5%
Ru
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-102.3414
eV
Raw total energy
-102.3414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
17.5743
Total magnetisation
12.1461
μB

Additional Information

Prototype ID

ABC3D8_52_spg44

Decomposition

Hf2ScRu3 ScRu2 Ru Co

Computed at

2024-06-27 11:32:52.331671

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: agm010656742).

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 agm010656742
data_agm010656742
_cell_length_a     6.47162
_cell_length_b     6.47162
_cell_length_c     6.47162
_cell_angle_alpha  137.30558
_cell_angle_beta   98.26616
_cell_angle_gamma  96.96411
_cell_volume       171.16749
_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 0.13991 0.50000 0.63991 1.00000
  Sc1 Sc 0.51672 0.50000 0.01672 1.00000
  Co1 Co 0.70576 0.20784 0.49792 1.00000
  Co2 Co 0.29007 0.79216 0.49792 1.00000
  Co3 Co 0.30260 0.00000 0.30260 1.00000
  Co4 Co 0.71064 0.00000 0.71064 1.00000
  Co5 Co 0.99608 0.49891 0.00138 1.00000
  Co6 Co 0.99608 0.99470 0.49718 1.00000
  Co7 Co 0.50248 0.50109 0.49718 1.00000
  Co8 Co 0.50248 0.00530 0.00138 1.00000
  Ru1 Ru 0.14467 0.14685 0.99781 1.00000
  Ru2 Ru 0.85096 0.85315 0.99781 1.00000
  Ru3 Ru 0.84155 0.50000 0.34155 1.00000
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