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ZrTc2Sn

Alexandria ALEX

Alex-ID: agm002906842 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrTc2Sn
Alex-ID
agm002906842
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
155.01
ų
Cell a
7.2632
Å
Cell b
7.2632
Å
Cell c
5.9170
Å
α angle
52.14
°
β angle
52.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc2Sn
Sn
2.00 · 25.0%
Zr
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9272
eV/atom
Formation energy
0.6341
eV/atom
Corrected total energy
-61.4927
eV
Raw total energy
-61.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0398
Total magnetisation
1.2245
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrTcSn Zr5Tc24 ZrSn2

Computed at

2016-12-17 08:13:11

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: agm002906842).

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 agm002906842
data_agm002906842
_cell_length_a     7.26316
_cell_length_b     7.26316
_cell_length_c     5.91699
_cell_angle_alpha  52.13855
_cell_angle_beta   52.13855
_cell_angle_gamma  90.00000
_cell_volume       155.00966
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 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 0.62330 0.12500 0.25000 1.00000
  Tc2 Tc 0.12670 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.37670 0.75000 1.00000
  Tc4 Tc 0.87500 0.87330 0.75000 1.00000
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