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Zr2Tc3

Alexandria ALEX

Alex-ID: agm005409162 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr2Tc3
Alex-ID
agm005409162
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
96.58
ų
Cell a
4.5016
Å
Cell b
4.5016
Å
Cell c
5.5034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tc3
Zr
2.00 · 40.0%
Tc
3.00 · 60.0%

Energy & Stability

Energy above hull
0.8630
eV/atom
Formation energy
0.5327
eV/atom
Corrected total energy
-45.5306
eV
Raw total energy
-45.5306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6800
Total magnetisation
0.5286
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

ZrTc2 ZrTc

Computed at

2023-03-17 22:13:10.564352

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: agm005409162).

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 agm005409162
data_agm005409162
_cell_length_a     4.50155
_cell_length_b     4.50155
_cell_length_c     5.50336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.57922
_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 0.66667 0.33333 0.18441 1.00000
  Zr2 Zr 0.33333 0.66667 0.81559 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.67620 1.00000
  Tc3 Tc 0.33333 0.66667 0.32380 1.00000
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