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Zr2TcBi

Alexandria ALEX

Alex-ID: agm002906151 · Space group: I-42d (#122)

Basic Information

Formula
Zr2TcBi
Alex-ID
agm002906151
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
182.59
ų
Cell a
7.8114
Å
Cell b
7.8114
Å
Cell c
6.2820
Å
α angle
51.56
°
β angle
51.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TcBi
Bi
2.00 · 25.0%
Zr
4.00 · 50.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5665
eV/atom
Formation energy
0.1968
eV/atom
Corrected total energy
-61.1122
eV
Raw total energy
-61.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrTc ZrBi

Computed at

2016-11-07 12:22:41

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: agm002906151).

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 agm002906151
data_agm002906151
_cell_length_a     7.81139
_cell_length_b     7.81139
_cell_length_c     6.28201
_cell_angle_alpha  51.55762
_cell_angle_beta   51.55762
_cell_angle_gamma  90.00000
_cell_volume       182.59237
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.57276 0.12500 0.25000 1.00000
  Zr2 Zr 0.17724 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.42724 0.75000 1.00000
  Zr4 Zr 0.87500 0.82276 0.75000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
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