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ZrTcSb2

Alexandria ALEX

Alex-ID: agm002906866 · Space group: I-42d (#122)

Basic Information

Formula
ZrTcSb2
Alex-ID
agm002906866
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
180.12
ų
Cell a
4.2865
Å
Cell b
4.2865
Å
Cell c
10.2612
Å
α angle
77.94
°
β angle
77.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcSb2
Sb
4.00 · 50.0%
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6400
eV/atom
Formation energy
0.2193
eV/atom
Corrected total energy
-52.5638
eV
Raw total energy
-52.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.8382
Total magnetisation
0.9925
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZrSb2 Tc

Computed at

2016-03-19 01:23:15

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: agm002906866).

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 agm002906866
data_agm002906866
_cell_length_a     4.28645
_cell_length_b     4.28645
_cell_length_c     10.26120
_cell_angle_alpha  77.94404
_cell_angle_beta   77.94404
_cell_angle_gamma  90.00000
_cell_volume       180.12345
_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 0.64314 0.12500 0.25000 1.00000
  Sb2 Sb 0.10686 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.35686 0.75000 1.00000
  Sb4 Sb 0.87500 0.89314 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 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
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