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ZrTc2Bi

Alexandria ALEX

Alex-ID: agm002906827 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrTc2Bi
Alex-ID
agm002906827
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
171.04
ų
Cell a
4.1358
Å
Cell b
4.1358
Å
Cell c
10.4184
Å
α angle
78.55
°
β angle
78.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc2Bi
Bi
2.00 · 25.0%
Zr
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8347
eV/atom
Formation energy
0.5996
eV/atom
Corrected total energy
-61.5250
eV
Raw total energy
-61.5250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.9402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zr5Tc24 ZrBi2 ZrTc2

Computed at

2016-12-17 08:01:37

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: agm002906827).

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 agm002906827
data_agm002906827
_cell_length_a     4.13579
_cell_length_b     4.13579
_cell_length_c     10.41837
_cell_angle_alpha  78.55158
_cell_angle_beta   78.55158
_cell_angle_gamma  90.00000
_cell_volume       171.03922
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.54308 0.12500 0.25000 1.00000
  Tc2 Tc 0.20692 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.45692 0.75000 1.00000
  Tc4 Tc 0.87500 0.79308 0.75000 1.00000
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