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ZrTc2Pt

Alexandria ALEX

Alex-ID: agm002906837 · Space group: I-42d (#122)

Basic Information

Formula
ZrTc2Pt
Alex-ID
agm002906837
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.51
ų
Cell a
3.8194
Å
Cell b
3.8194
Å
Cell c
10.3341
Å
α angle
79.35
°
β angle
79.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTc2Pt
Zr
2.00 · 25.0%
Tc
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6794
eV/atom
Formation energy
0.1442
eV/atom
Corrected total energy
-69.5826
eV
Raw total energy
-69.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
10.1260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Tc ZrPt

Computed at

2017-03-19 23:06:17

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: agm002906837).

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 agm002906837
data_agm002906837
_cell_length_a     3.81940
_cell_length_b     3.81940
_cell_length_c     10.33414
_cell_angle_alpha  79.35079
_cell_angle_beta   79.35079
_cell_angle_gamma  90.00000
_cell_volume       145.51375
_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 0.67889 0.12500 0.25000 1.00000
  Tc2 Tc 0.07111 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.32111 0.75000 1.00000
  Tc4 Tc 0.87500 0.92889 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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