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Zr2TcSb

Alexandria ALEX

Alex-ID: agm002906166 · Space group: I-42d (#122)

Basic Information

Formula
Zr2TcSb
Alex-ID
agm002906166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
173.42
ų
Cell a
7.7124
Å
Cell b
7.7124
Å
Cell c
6.1839
Å
α angle
51.42
°
β angle
51.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TcSb
Sb
2.00 · 25.0%
Tc
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5914
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-62.8030
eV
Raw total energy
-62.8030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.8069
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Zr5Sb3 ZrTc2 ZrSb

Computed at

2016-11-07 12:18:11

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: agm002906166).

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 agm002906166
data_agm002906166
_cell_length_a     7.71241
_cell_length_b     7.71241
_cell_length_c     6.18393
_cell_angle_alpha  51.42165
_cell_angle_beta   51.42165
_cell_angle_gamma  90.00000
_cell_volume       173.42023
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.58226 0.12500 0.25000 1.00000
  Zr2 Zr 0.16774 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.41774 0.75000 1.00000
  Zr4 Zr 0.87500 0.83226 0.75000 1.00000
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