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Zr3CoTc2

Alexandria ALEX

Alex-ID: agm003439773 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr3CoTc2
Alex-ID
agm003439773
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
104.25
ų
Cell a
3.2759
Å
Cell b
3.2759
Å
Cell c
9.7145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CoTc2
Zr
3.00 · 50.0%
Co
1.00 · 16.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.3625
eV/atom
Corrected total energy
-55.6751
eV
Raw total energy
-55.6751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9081
Total magnetisation
0.3126
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Zr4CoTc3 Zr2CoTc

Computed at

2022-02-12 22:02:22.293292

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: agm003439773).

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 agm003439773
data_agm003439773
_cell_length_a     3.27595
_cell_length_b     3.27595
_cell_length_c     9.71453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.25482
_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 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.66420 1.00000
  Zr3 Zr 0.00000 0.00000 0.33580 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.82696 1.00000
  Tc2 Tc 0.50000 0.50000 0.17304 1.00000
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