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ZrTaRe4

Alexandria ALEX

Alex-ID: agm005443235 · Space group: F-43m (#216)

Basic Information

Formula
ZrTaRe4
Alex-ID
agm005443235
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
102.41
ų
Cell a
5.2516
Å
Cell b
5.2516
Å
Cell c
5.2516
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTaRe4
Zr
1.00 · 16.7%
Ta
1.00 · 16.7%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-0.1887
eV/atom
Corrected total energy
-71.3257
eV
Raw total energy
-71.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9435
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr5Re24 TaRe ZrRe2

Computed at

2023-03-22 04:03:49.067967

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: agm005443235).

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 agm005443235
data_agm005443235
_cell_length_a     5.25160
_cell_length_b     5.25160
_cell_length_c     5.25160
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       102.41405
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.75000 0.75000 0.75000 1.00000
  Re1 Re 0.87511 0.37496 0.37496 1.00000
  Re2 Re 0.37496 0.37496 0.87511 1.00000
  Re3 Re 0.37496 0.87511 0.37496 1.00000
  Re4 Re 0.37496 0.37496 0.37496 1.00000
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