Navigation

HEAS Data Platform · Materials Science Database

ZrTcBi2

Alexandria ALEX

Alex-ID: agm002906850 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrTcBi2
Alex-ID
agm002906850
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
197.76
ų
Cell a
4.3991
Å
Cell b
4.3991
Å
Cell c
10.6820
Å
α angle
78.12
°
β angle
78.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcBi2
Bi
4.00 · 50.0%
Zr
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7519
eV/atom
Formation energy
0.5264
eV/atom
Corrected total energy
-49.1407
eV
Raw total energy
-49.1407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
5.4583
Total magnetisation
1.4568
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zr5Tc24 ZrBi2 Bi

Computed at

2016-03-17 13:51:50

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: agm002906850).

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 agm002906850
data_agm002906850
_cell_length_a     4.39914
_cell_length_b     4.39914
_cell_length_c     10.68197
_cell_angle_alpha  78.11697
_cell_angle_beta   78.11697
_cell_angle_gamma  90.00000
_cell_volume       197.76264
_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 0.63565 0.12500 0.25000 1.00000
  Bi2 Bi 0.11435 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.36435 0.75000 1.00000
  Bi4 Bi 0.87500 0.88565 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
Get direct link