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Zr2Tc

Alexandria ALEX

Alex-ID: agm010215299 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Tc
Alex-ID
agm010215299
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.35
ų
Cell a
5.8665
Å
Cell b
5.8665
Å
Cell c
7.5390
Å
α angle
61.57
°
β angle
61.57
°
γ angle
33.21
°

Composition

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

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.1543
eV/atom
Corrected total energy
-55.8505
eV
Raw total energy
-55.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
5.5651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6436_spg2

Decomposition

Zr2Tc

Computed at

2024-03-08 23:33:32.113668

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: agm010215299).

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 agm010215299
data_agm010215299
_cell_length_a     5.86650
_cell_length_b     5.86650
_cell_length_c     7.53897
_cell_angle_alpha  61.57082
_cell_angle_beta   61.57082
_cell_angle_gamma  33.21427
_cell_volume       123.34548
_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 0.40364 0.40364 0.38371 1.00000
  Zr2 Zr 0.59636 0.59636 0.61629 1.00000
  Zr3 Zr 0.84684 0.84684 0.05919 1.00000
  Zr4 Zr 0.15316 0.15316 0.94081 1.00000
  Tc1 Tc 0.86408 0.86408 0.69638 1.00000
  Tc2 Tc 0.13592 0.13592 0.30362 1.00000
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