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Zr2Re

Alexandria ALEX

Alex-ID: agm005481694 · Space group: I4_1/amd (#141)

Basic Information

Formula
Zr2Re
Alex-ID
agm005481694
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
131.85
ų
Cell a
12.8406
Å
Cell b
12.8406
Å
Cell c
12.8406
Å
α angle
165.55
°
β angle
165.55
°
γ angle
20.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Re
Zr
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
0.0436
eV/atom
Corrected total energy
-58.8270
eV
Raw total energy
-58.8270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Zr21Re25 Zr

Computed at

2023-03-22 03:48:34.529051

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: agm005481694).

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 agm005481694
data_agm005481694
_cell_length_a     12.84058
_cell_length_b     12.84058
_cell_length_c     12.84058
_cell_angle_alpha  165.54823
_cell_angle_beta   165.54823
_cell_angle_gamma  20.49281
_cell_volume       131.84528
_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
  Zr1 Zr 0.18605 0.68605 0.50000 1.00000
  Zr2 Zr 0.31395 0.81395 0.50000 1.00000
  Zr3 Zr 0.43605 0.43605 0.00000 1.00000
  Zr4 Zr 0.56395 0.56395 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
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