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Hf21Re25

Alexandria ALEX

Alex-ID: agm005222086 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Hf21Re25
Alex-ID
agm005222086
Elements
2
Sites
92
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,671.43
ų
Cell a
15.1338
Å
Cell b
15.1338
Å
Cell c
15.1338
Å
α angle
116.38
°
β angle
116.38
°
γ angle
116.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf21Re25
Re
50.00 · 54.3%
Hf
42.00 · 45.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4112
eV/atom
Corrected total energy
-1,078.2776
eV
Raw total energy
-1,078.2776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
53.7472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A21B25_0_spg167

Decomposition

Hf21Re25

Computed at

2023-04-29 05:31:04.849295

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: agm005222086).

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 agm005222086
data_agm005222086
_cell_length_a     15.13375
_cell_length_b     15.13375
_cell_length_c     15.13375
_cell_angle_alpha  116.37592
_cell_angle_beta   116.37592
_cell_angle_gamma  116.37592
_cell_volume       1671.43093
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Re3 Re 0.68879 0.81121 0.75000 1.00000
  Re4 Re 0.75000 0.68879 0.81121 1.00000
  Re5 Re 0.81121 0.75000 0.68879 1.00000
  Re6 Re 0.25000 0.31121 0.18879 1.00000
  Re7 Re 0.18879 0.25000 0.31121 1.00000
  Re8 Re 0.31121 0.18879 0.25000 1.00000
  Re9 Re 0.30623 0.19377 0.75000 1.00000
  Re10 Re 0.75000 0.30623 0.19377 1.00000
  Re11 Re 0.19377 0.75000 0.30623 1.00000
  Re12 Re 0.25000 0.69377 0.80623 1.00000
  Re13 Re 0.80623 0.25000 0.69377 1.00000
  Re14 Re 0.69377 0.80623 0.25000 1.00000
  Re15 Re 0.69332 0.63183 0.92996 1.00000
  Re16 Re 0.92996 0.69332 0.63183 1.00000
  Re17 Re 0.63183 0.92996 0.69332 1.00000
  Re18 Re 0.42996 0.13183 0.19332 1.00000
  Re19 Re 0.19332 0.42996 0.13183 1.00000
  Re20 Re 0.13183 0.19332 0.42996 1.00000
  Re21 Re 0.30668 0.36817 0.07004 1.00000
  Re22 Re 0.07004 0.30668 0.36817 1.00000
  Re23 Re 0.36817 0.07004 0.30668 1.00000
  Re24 Re 0.57004 0.86817 0.80668 1.00000
  Re25 Re 0.80668 0.57004 0.86817 1.00000
  Re26 Re 0.86817 0.80668 0.57004 1.00000
  Re27 Re 0.51892 0.81160 0.92940 1.00000
  Re28 Re 0.92940 0.51892 0.81160 1.00000
  Re29 Re 0.81160 0.92940 0.51892 1.00000
  Re30 Re 0.42940 0.31160 0.01892 1.00000
  Re31 Re 0.01892 0.42940 0.31160 1.00000
  Re32 Re 0.31160 0.01892 0.42940 1.00000
  Re33 Re 0.48108 0.18840 0.07060 1.00000
  Re34 Re 0.07060 0.48108 0.18840 1.00000
  Re35 Re 0.18840 0.07060 0.48108 1.00000
  Re36 Re 0.57060 0.68840 0.98108 1.00000
  Re37 Re 0.98108 0.57060 0.68840 1.00000
  Re38 Re 0.68840 0.98108 0.57060 1.00000
  Re39 Re 0.76436 0.11838 0.11535 1.00000
  Re40 Re 0.11535 0.76436 0.11838 1.00000
  Re41 Re 0.11838 0.11535 0.76436 1.00000
  Re42 Re 0.61535 0.61838 0.26436 1.00000
  Re43 Re 0.26436 0.61535 0.61838 1.00000
  Re44 Re 0.61838 0.26436 0.61535 1.00000
  Re45 Re 0.23564 0.88162 0.88465 1.00000
  Re46 Re 0.88465 0.23564 0.88162 1.00000
  Re47 Re 0.88162 0.88465 0.23564 1.00000
  Re48 Re 0.38465 0.38162 0.73564 1.00000
  Re49 Re 0.73564 0.38465 0.38162 1.00000
  Re50 Re 0.38162 0.73564 0.38465 1.00000
  Hf1 Hf 0.05427 0.44573 0.75000 1.00000
  Hf2 Hf 0.75000 0.05427 0.44573 1.00000
  Hf3 Hf 0.44573 0.75000 0.05427 1.00000
  Hf4 Hf 0.25000 0.94573 0.55427 1.00000
  Hf5 Hf 0.55427 0.25000 0.94573 1.00000
  Hf6 Hf 0.94573 0.55427 0.25000 1.00000
  Hf7 Hf 0.95181 0.72568 0.18493 1.00000
  Hf8 Hf 0.18493 0.95181 0.72568 1.00000
  Hf9 Hf 0.72568 0.18493 0.95181 1.00000
  Hf10 Hf 0.68493 0.22568 0.45181 1.00000
  Hf11 Hf 0.45181 0.68493 0.22568 1.00000
  Hf12 Hf 0.22568 0.45181 0.68493 1.00000
  Hf13 Hf 0.04819 0.27432 0.81507 1.00000
  Hf14 Hf 0.81507 0.04819 0.27432 1.00000
  Hf15 Hf 0.27432 0.81507 0.04819 1.00000
  Hf16 Hf 0.31507 0.77432 0.54819 1.00000
  Hf17 Hf 0.54819 0.31507 0.77432 1.00000
  Hf18 Hf 0.77432 0.54819 0.31507 1.00000
  Hf19 Hf 0.81845 0.93372 0.04961 1.00000
  Hf20 Hf 0.04961 0.81845 0.93372 1.00000
  Hf21 Hf 0.93372 0.04961 0.81845 1.00000
  Hf22 Hf 0.54961 0.43372 0.31845 1.00000
  Hf23 Hf 0.31845 0.54961 0.43372 1.00000
  Hf24 Hf 0.43372 0.31845 0.54961 1.00000
  Hf25 Hf 0.18155 0.06628 0.95039 1.00000
  Hf26 Hf 0.95039 0.18155 0.06628 1.00000
  Hf27 Hf 0.06628 0.95039 0.18155 1.00000
  Hf28 Hf 0.45039 0.56628 0.68155 1.00000
  Hf29 Hf 0.68155 0.45039 0.56628 1.00000
  Hf30 Hf 0.56628 0.68155 0.45039 1.00000
  Hf31 Hf 0.43778 0.95624 0.86154 1.00000
  Hf32 Hf 0.86154 0.43778 0.95624 1.00000
  Hf33 Hf 0.95624 0.86154 0.43778 1.00000
  Hf34 Hf 0.36154 0.45624 0.93778 1.00000
  Hf35 Hf 0.93778 0.36154 0.45624 1.00000
  Hf36 Hf 0.45624 0.93778 0.36154 1.00000
  Hf37 Hf 0.56222 0.04376 0.13846 1.00000
  Hf38 Hf 0.13846 0.56222 0.04376 1.00000
  Hf39 Hf 0.04376 0.13846 0.56222 1.00000
  Hf40 Hf 0.63846 0.54376 0.06222 1.00000
  Hf41 Hf 0.06222 0.63846 0.54376 1.00000
  Hf42 Hf 0.54376 0.06222 0.63846 1.00000
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