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Zr2Ti5NbRe2

Alexandria ALEX

Alex-ID: agm005131127 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2Ti5NbRe2
Alex-ID
agm005131127
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
368.14
ų
Cell a
3.5528
Å
Cell b
10.1794
Å
Cell c
10.1794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ti5NbRe2
Zr
4.00 · 20.0%
Ti
10.00 · 50.0%
Nb
2.00 · 10.0%
Re
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-182.9682
eV
Raw total energy
-182.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2277
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TiNb7 ZrTiRe Ti

Computed at

2023-03-27 07:39:08.919988

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: agm005131127).

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 agm005131127
data_agm005131127
_cell_length_a     3.55283
_cell_length_b     10.17938
_cell_length_c     10.17938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.14401
_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 0.67807 0.17807 1.00000
  Zr2 Zr 0.00000 0.32193 0.82193 1.00000
  Zr3 Zr 0.00000 0.17807 0.32193 1.00000
  Zr4 Zr 0.00000 0.82193 0.67807 1.00000
  Ti1 Ti 0.50000 0.20617 0.04464 1.00000
  Ti2 Ti 0.50000 0.79383 0.95536 1.00000
  Ti3 Ti 0.50000 0.04464 0.79383 1.00000
  Ti4 Ti 0.50000 0.70617 0.45536 1.00000
  Ti5 Ti 0.50000 0.95536 0.20617 1.00000
  Ti6 Ti 0.50000 0.29383 0.54464 1.00000
  Ti7 Ti 0.50000 0.54464 0.70617 1.00000
  Ti8 Ti 0.50000 0.45536 0.29383 1.00000
  Ti9 Ti 0.50000 0.50000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.13498 0.63498 1.00000
  Re2 Re 0.00000 0.86502 0.36502 1.00000
  Re3 Re 0.00000 0.63498 0.86502 1.00000
  Re4 Re 0.00000 0.36502 0.13498 1.00000
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