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Hf(TcRu)2

Alexandria ALEX

Alex-ID: agm002948014 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf(TcRu)2
Alex-ID
agm002948014
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.18
ų
Cell a
4.0228
Å
Cell b
4.0228
Å
Cell c
6.0373
Å
α angle
70.54
°
β angle
70.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TcRu)2
Ru
2.00 · 40.0%
Hf
1.00 · 20.0%
Tc
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4689
eV/atom
Formation energy
0.1125
eV/atom
Corrected total energy
-48.6747
eV
Raw total energy
-48.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
4.5128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

TcRu Tc5Ru2 HfRu

Computed at

2016-12-07 15:16:48

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: agm002948014).

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 agm002948014
data_agm002948014
_cell_length_a     4.02282
_cell_length_b     4.02282
_cell_length_c     6.03730
_cell_angle_alpha  70.53907
_cell_angle_beta   70.53907
_cell_angle_gamma  90.00000
_cell_volume       86.17792
_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
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.39261 0.39261 0.21478 1.00000
  Tc2 Tc 0.60739 0.60739 0.78522 1.00000
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