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ZrTc4

Alexandria ALEX

Alex-ID: agm005409041 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrTc4
Alex-ID
agm005409041
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
89.78
ų
Cell a
5.9620
Å
Cell b
5.9620
Å
Cell c
5.9620
Å
α angle
139.15
°
β angle
139.15
°
γ angle
59.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc4
Zr
1.00 · 20.0%
Tc
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3406
eV/atom
Formation energy
0.1370
eV/atom
Corrected total energy
-49.3269
eV
Raw total energy
-49.3269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
6.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Zr5Tc24 ZrTc2

Computed at

2023-03-17 22:18:15.084582

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: agm005409041).

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 agm005409041
data_agm005409041
_cell_length_a     5.96200
_cell_length_b     5.96200
_cell_length_c     5.96200
_cell_angle_alpha  139.15315
_cell_angle_beta   139.15315
_cell_angle_gamma  59.14141
_cell_volume       89.77756
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.61630 0.61630 0.00000 1.00000
  Tc3 Tc 0.38370 0.38370 0.00000 1.00000
  Tc4 Tc 0.75000 0.25000 0.50000 1.00000
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