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TeRu2Pb

Alexandria ALEX

Alex-ID: agm003879986 · Space group: Cm (#8)

Basic Information

Formula
TeRu2Pb
Alex-ID
agm003879986
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
80.24
ų
Cell a
4.9369
Å
Cell b
4.9369
Å
Cell c
5.3802
Å
α angle
79.57
°
β angle
79.57
°
γ angle
38.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeRu2Pb
Pb
1.00 · 25.0%
Ru
2.00 · 50.0%
Te
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6036
eV/atom
Formation energy
0.3998
eV/atom
Corrected total energy
-23.8025
eV
Raw total energy
-23.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6489
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_7035_spg8

Decomposition

Ru TePb

Computed at

2023-02-28 23:22:59.546280

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: agm003879986).

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 agm003879986
data_agm003879986
_cell_length_a     4.93690
_cell_length_b     4.93690
_cell_length_c     5.38024
_cell_angle_alpha  79.56827
_cell_angle_beta   79.56827
_cell_angle_gamma  38.57083
_cell_volume       80.24026
_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 0.25547 0.25547 0.18918 1.00000
  Ru1 Ru 0.00306 0.00306 0.99791 1.00000
  Ru2 Ru 0.75731 0.75731 0.69025 1.00000
  Te1 Te 0.48416 0.48416 0.62266 1.00000
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