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Co2TePb

Alexandria ALEX

Alex-ID: agm002817751 · Space group: I-42d (#122)

Basic Information

Formula
Co2TePb
Alex-ID
agm002817751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
170.22
ų
Cell a
4.6037
Å
Cell b
4.6037
Å
Cell c
8.6662
Å
α angle
74.60
°
β angle
74.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2TePb
Pb
2.00 · 25.0%
Te
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6791
eV/atom
Formation energy
0.4754
eV/atom
Corrected total energy
-38.3922
eV
Raw total energy
-38.3922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.1091
Total magnetisation
4.0392
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

TePb Co

Computed at

2017-01-15 03:10:42

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: agm002817751).

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 agm002817751
data_agm002817751
_cell_length_a     4.60373
_cell_length_b     4.60373
_cell_length_c     8.66620
_cell_angle_alpha  74.59656
_cell_angle_beta   74.59656
_cell_angle_gamma  90.00000
_cell_volume       170.22347
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.54575 0.12500 0.25000 1.00000
  Co2 Co 0.20425 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.45425 0.75000 1.00000
  Co4 Co 0.87500 0.79575 0.75000 1.00000
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