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ZrTc

Alexandria ALEX

Alex-ID: agm002034498 · Space group: C2/m (#12)

Basic Information

Formula
ZrTc
Alex-ID
agm002034498
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.03
ų
Cell a
3.1124
Å
Cell b
5.0050
Å
Cell c
5.0051
Å
α angle
104.23
°
β angle
98.91
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc
Tc
2.00 · 50.0%
Zr
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
-0.1236
eV/atom
Corrected total energy
-38.3226
eV
Raw total energy
-38.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
3.1430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_730_spg12

Decomposition

ZrTc

Computed at

2021-11-19 23:53:17

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: agm002034498).

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 agm002034498
data_agm002034498
_cell_length_a     3.11245
_cell_length_b     5.00496
_cell_length_c     5.00509
_cell_angle_alpha  104.23162
_cell_angle_beta   98.90673
_cell_angle_gamma  99.25848
_cell_volume       73.03452
_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
  Tc1 Tc 0.90758 0.20804 0.20536 1.00000
  Tc2 Tc 0.09242 0.79196 0.79464 1.00000
  Zr1 Zr 0.49423 0.28243 0.71504 1.00000
  Zr2 Zr 0.50577 0.71757 0.28496 1.00000
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