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ZrTe2Pb

Alexandria ALEX

Alex-ID: agm005803528 · Space group: C2/m (#12)

Basic Information

Formula
ZrTe2Pb
Alex-ID
agm005803528
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.98
ų
Cell a
3.8807
Å
Cell b
6.7778
Å
Cell c
10.4438
Å
α angle
82.16
°
β angle
78.94
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTe2Pb
Zr
2.00 · 25.0%
Te
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.6004
eV/atom
Corrected total energy
-41.8827
eV
Raw total energy
-41.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
3.8868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1139_spg15

Decomposition

TePb Zr3Te4 Pb

Computed at

2023-07-14 18:57:25.132224

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: agm005803528).

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 agm005803528
data_agm005803528
_cell_length_a     3.88065
_cell_length_b     6.77784
_cell_length_c     10.44382
_cell_angle_alpha  82.16416
_cell_angle_beta   78.93937
_cell_angle_gamma  90.03770
_cell_volume       266.97610
_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 0.03602 0.17086 0.30198 1.00000
  Zr2 Zr 0.53622 0.67086 0.30198 1.00000
  Te1 Te 0.62976 0.37619 0.12041 1.00000
  Te2 Te 0.94296 0.46493 0.48307 1.00000
  Te3 Te 0.44234 0.96550 0.48353 1.00000
  Te4 Te 0.12945 0.87677 0.12089 1.00000
  Pb1 Pb 0.29086 0.97067 0.80214 1.00000
  Pb2 Pb 0.79194 0.37041 0.80175 1.00000
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