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ZrTcPb2

Alexandria ALEX

Alex-ID: agm002906860 · Space group: I-42d (#122)

Basic Information

Formula
ZrTcPb2
Alex-ID
agm002906860
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.67
ų
Cell a
4.2456
Å
Cell b
4.2456
Å
Cell c
10.9427
Å
α angle
78.81
°
β angle
78.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcPb2
Pb
4.00 · 50.0%
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7331
eV/atom
Formation energy
0.5541
eV/atom
Corrected total energy
-48.2287
eV
Raw total energy
-48.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.0361
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZrTc Pb

Computed at

2016-12-27 20:33:59

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: agm002906860).

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 agm002906860
data_agm002906860
_cell_length_a     4.24558
_cell_length_b     4.24558
_cell_length_c     10.94274
_cell_angle_alpha  78.81423
_cell_angle_beta   78.81423
_cell_angle_gamma  90.00000
_cell_volume       189.67442
_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
  Pb1 Pb 0.63100 0.12500 0.25000 1.00000
  Pb2 Pb 0.11900 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.36900 0.75000 1.00000
  Pb4 Pb 0.87500 0.88100 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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