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Zr3Tc

Alexandria ALEX

Alex-ID: agm005495376 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Zr3Tc
Alex-ID
agm005495376
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
162.06
ų
Cell a
5.4520
Å
Cell b
5.4520
Å
Cell c
5.4520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Tc
Zr
6.00 · 75.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2131
eV/atom
Formation energy
-0.0070
eV/atom
Corrected total energy
-72.0770
eV
Raw total energy
-72.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Zr2Tc Zr4Tc

Computed at

2023-03-19 05:13:30.450854

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: agm005495376).

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 agm005495376
data_agm005495376
_cell_length_a     5.45204
_cell_length_b     5.45204
_cell_length_c     5.45204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.06045
_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 0.25000 0.50000 1.00000
  Zr2 Zr 0.00000 0.75000 0.50000 1.00000
  Zr3 Zr 0.25000 0.50000 0.00000 1.00000
  Zr4 Zr 0.50000 0.00000 0.25000 1.00000
  Zr5 Zr 0.50000 0.00000 0.75000 1.00000
  Zr6 Zr 0.75000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
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