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ZrTa2Re

Alexandria ALEX

Alex-ID: agm002906811 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrTa2Re
Alex-ID
agm002906811
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
160.54
ų
Cell a
7.5528
Å
Cell b
7.5528
Å
Cell c
6.0368
Å
α angle
51.28
°
β angle
51.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa2Re
Re
2.00 · 25.0%
Zr
2.00 · 25.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7448
eV/atom
Formation energy
0.4849
eV/atom
Corrected total energy
-85.5239
eV
Raw total energy
-85.5239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ta2Re Zr

Computed at

2016-12-17 15:52:35

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: agm002906811).

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 agm002906811
data_agm002906811
_cell_length_a     7.55278
_cell_length_b     7.55278
_cell_length_c     6.03679
_cell_angle_alpha  51.27648
_cell_angle_beta   51.27648
_cell_angle_gamma  90.00000
_cell_volume       160.54287
_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 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.66308 0.12500 0.25000 1.00000
  Ta2 Ta 0.08692 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.33692 0.75000 1.00000
  Ta4 Ta 0.87500 0.91308 0.75000 1.00000
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