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HfTaRe

Alexandria ALEX

Alex-ID: agm015472075 · Space group: Cmcm (#63)

Basic Information

Formula
HfTaRe
Alex-ID
agm015472075
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
107.53
ų
Cell a
7.2020
Å
Cell b
7.2020
Å
Cell c
4.6823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaRe
Hf
2.00 · 33.3%
Ta
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.2900
eV/atom
Corrected total energy
-70.2486
eV
Raw total energy
-70.2486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
4.8187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

HfTaRe

Computed at

2025-04-16 14:42:30

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: agm015472075).

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 agm015472075
data_agm015472075
_cell_length_a     7.20196
_cell_length_b     7.20196
_cell_length_c     4.68227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.71856
_cell_volume       107.53417
_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 0.92033 0.07967 0.25000 1.00000
  Hf2 Hf 0.07967 0.92033 0.75000 1.00000
  Ta1 Ta 0.76144 0.23856 0.75000 1.00000
  Ta2 Ta 0.23856 0.76144 0.25000 1.00000
  Re1 Re 0.41270 0.58730 0.75000 1.00000
  Re2 Re 0.58730 0.41270 0.25000 1.00000
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