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ZrTePb2

Alexandria ALEX

Alex-ID: agm002906898 · Space group: I-42d (#122)

Basic Information

Formula
ZrTePb2
Alex-ID
agm002906898
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
227.05
ų
Cell a
4.3847
Å
Cell b
4.3847
Å
Cell c
12.2100
Å
α angle
79.66
°
β angle
79.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTePb2
Pb
4.00 · 50.0%
Te
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4895
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-37.8884
eV
Raw total energy
-37.8884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
6.8315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZrTe Pb

Computed at

2016-12-27 20:50:00

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: agm002906898).

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 agm002906898
data_agm002906898
_cell_length_a     4.38473
_cell_length_b     4.38473
_cell_length_c     12.21000
_cell_angle_alpha  79.65618
_cell_angle_beta   79.65618
_cell_angle_gamma  90.00000
_cell_volume       227.05310
_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 0.62079 0.12500 0.25000 1.00000
  Pb2 Pb 0.12921 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.37921 0.75000 1.00000
  Pb4 Pb 0.87500 0.87079 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 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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