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CsHf2Re

Alexandria ALEX

Alex-ID: agm002821995 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CsHf2Re
Alex-ID
agm002821995
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
347.15
ų
Cell a
7.0789
Å
Cell b
7.0789
Å
Cell c
8.5469
Å
α angle
65.54
°
β angle
65.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHf2Re
Cs
2.00 · 25.0%
Re
2.00 · 25.0%
Hf
4.00 · 50.0%

Energy & Stability

Energy above hull
1.5310
eV/atom
Formation energy
1.3321
eV/atom
Corrected total energy
-55.7657
eV
Raw total energy
-55.7657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
6.4476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_433_spg141

Decomposition

Hf7Re2 Hf21Re25 Cs

Computed at

2016-11-01 20:45:26

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: agm002821995).

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 agm002821995
data_agm002821995
_cell_length_a     7.07888
_cell_length_b     7.07888
_cell_length_c     8.54685
_cell_angle_alpha  65.53598
_cell_angle_beta   65.53598
_cell_angle_gamma  90.00000
_cell_volume       347.15199
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.87504 0.12500 0.25000 1.00000
  Hf2 Hf 0.87496 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.12496 0.75000 1.00000
  Hf4 Hf 0.87500 0.12504 0.75000 1.00000
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