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Zr2Tc

Alexandria ALEX

Alex-ID: agm005463363 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Tc
Alex-ID
agm005463363
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.95
ų
Cell a
6.1791
Å
Cell b
6.1791
Å
Cell c
6.4557
Å
α angle
73.61
°
β angle
73.61
°
γ angle
30.88
°

Composition

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

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-55.5005
eV
Raw total energy
-55.5005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
5.5389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Zr2Tc

Computed at

2023-03-22 03:27:55.845593

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: agm005463363).

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 agm005463363
data_agm005463363
_cell_length_a     6.17914
_cell_length_b     6.17914
_cell_length_c     6.45566
_cell_angle_alpha  73.61249
_cell_angle_beta   73.61249
_cell_angle_gamma  30.87574
_cell_volume       120.95289
_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 0.48326 0.48326 0.76179 1.00000
  Zr2 Zr 0.51674 0.51674 0.23821 1.00000
  Zr3 Zr 0.79980 0.79980 0.16359 1.00000
  Zr4 Zr 0.20020 0.20020 0.83641 1.00000
  Tc1 Tc 0.85891 0.85891 0.53135 1.00000
  Tc2 Tc 0.14109 0.14109 0.46865 1.00000
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