Navigation

HEAS Data Platform · Materials Science Database

Zr2Tc

Alexandria ALEX

Alex-ID: agm005463241 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Zr2Tc
Alex-ID
agm005463241
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
129.36
ų
Cell a
12.6340
Å
Cell b
12.6340
Å
Cell c
12.6340
Å
α angle
165.33
°
β angle
165.33
°
γ angle
20.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tc
Zr
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2314
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-55.1869
eV
Raw total energy
-55.1869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.2268
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Zr2Tc

Computed at

2023-03-22 03:38:58.152471

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: agm005463241).

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 agm005463241
data_agm005463241
_cell_length_a     12.63403
_cell_length_b     12.63403
_cell_length_c     12.63403
_cell_angle_alpha  165.32776
_cell_angle_beta   165.32776
_cell_angle_gamma  20.80717
_cell_volume       129.35977
_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
  Zr1 Zr 0.31453 0.81453 0.50000 1.00000
  Zr2 Zr 0.18547 0.68547 0.50000 1.00000
  Zr3 Zr 0.56453 0.56453 0.00000 1.00000
  Zr4 Zr 0.43547 0.43547 0.00000 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