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Hf3Nb2Re3

Alexandria ALEX

Alex-ID: agm008980652 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf3Nb2Re3
Alex-ID
agm008980652
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.72
ų
Cell a
9.7272
Å
Cell b
9.7272
Å
Cell c
9.7272
Å
α angle
160.61
°
β angle
152.12
°
γ angle
34.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Nb2Re3
Hf
3.00 · 37.5%
Nb
2.00 · 25.0%
Re
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.2977
eV/atom
Corrected total energy
-89.7260
eV
Raw total energy
-89.7260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Hf21Re25 Hf7Re2 HfNbRe

Computed at

2024-11-15 09:56:42.070630

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: agm008980652).

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 agm008980652
data_agm008980652
_cell_length_a     9.72723
_cell_length_b     9.72723
_cell_length_c     9.72723
_cell_angle_alpha  160.61330
_cell_angle_beta   152.12311
_cell_angle_gamma  34.18232
_cell_volume       142.72119
_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 0.12096 0.12096 0.00000 1.00000
  Hf2 Hf 0.87904 0.87904 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.74209 0.24209 0.50000 1.00000
  Nb2 Nb 0.25791 0.75791 0.50000 1.00000
  Re1 Re 0.62798 0.62798 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
  Re3 Re 0.37202 0.37202 0.00000 1.00000
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