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ZrTc2Ag

Alexandria ALEX

Alex-ID: agm002906824 · Space group: I-42d (#122)

Basic Information

Formula
ZrTc2Ag
Alex-ID
agm002906824
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.77
ų
Cell a
3.9505
Å
Cell b
3.9505
Å
Cell c
10.1794
Å
α angle
78.81
°
β angle
78.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc2Ag
Zr
2.00 · 25.0%
Tc
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8371
eV/atom
Formation energy
0.6034
eV/atom
Corrected total energy
-59.4358
eV
Raw total energy
-59.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
7.8161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZrTc2 Ag

Computed at

2016-12-17 08:15:36

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: agm002906824).

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 agm002906824
data_agm002906824
_cell_length_a     3.95050
_cell_length_b     3.95050
_cell_length_c     10.17940
_cell_angle_alpha  78.81112
_cell_angle_beta   78.81112
_cell_angle_gamma  90.00000
_cell_volume       152.76565
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.55683 0.12500 0.25000 1.00000
  Tc2 Tc 0.19317 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.44317 0.75000 1.00000
  Tc4 Tc 0.87500 0.80683 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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