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HfReSi

Alexandria ALEX

Alex-ID: agm005673715 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
HfReSi
Alex-ID
agm005673715
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
287.40
ų
Cell a
3.4183
Å
Cell b
6.8953
Å
Cell c
12.1932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfReSi
Hf
6.00 · 33.3%
Re
6.00 · 33.3%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.7007
eV/atom
Corrected total energy
-179.5605
eV
Raw total energy
-179.5605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9681_spg51

Decomposition

HfReSi

Computed at

2023-06-18 11:27:05.402151

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: agm005673715).

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 agm005673715
data_agm005673715
_cell_length_a     3.41835
_cell_length_b     6.89533
_cell_length_c     12.19315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.40051
_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 0.00000 0.25557 0.95321 1.00000
  Hf2 Hf 0.00000 0.74443 0.04679 1.00000
  Hf3 Hf 0.00000 0.25557 0.54679 1.00000
  Hf4 Hf 0.00000 0.74443 0.45321 1.00000
  Hf5 Hf 0.00000 0.15601 0.25000 1.00000
  Hf6 Hf 0.00000 0.84399 0.75000 1.00000
  Re1 Re 0.50000 0.42434 0.12208 1.00000
  Re2 Re 0.50000 0.57566 0.87792 1.00000
  Re3 Re 0.50000 0.42434 0.37792 1.00000
  Re4 Re 0.50000 0.57566 0.62208 1.00000
  Re5 Re 0.50000 0.80774 0.25000 1.00000
  Re6 Re 0.50000 0.19226 0.75000 1.00000
  Si1 Si 0.50000 0.05631 0.09316 1.00000
  Si2 Si 0.50000 0.94369 0.90684 1.00000
  Si3 Si 0.50000 0.05631 0.40684 1.00000
  Si4 Si 0.50000 0.94369 0.59316 1.00000
  Si5 Si 0.00000 0.55084 0.25000 1.00000
  Si6 Si 0.00000 0.44916 0.75000 1.00000
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