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Y6Te3P2Pb

Alexandria ALEX

Alex-ID: agm004601092 · Space group: C2/m (#12)

Basic Information

Formula
Y6Te3P2Pb
Alex-ID
agm004601092
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.05
ų
Cell a
4.2087
Å
Cell b
8.6731
Å
Cell c
9.5950
Å
α angle
103.99
°
β angle
102.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Te3P2Pb
Y
6.00 · 50.0%
Te
3.00 · 25.0%
P
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-1.3478
eV/atom
Corrected total energy
-78.9050
eV
Raw total energy
-78.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
5.2684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_305_spg12

Decomposition

Y2TeP Y2TePb

Computed at

2022-06-28 17:53:56.026872

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: agm004601092).

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 agm004601092
data_agm004601092
_cell_length_a     4.20869
_cell_length_b     8.67308
_cell_length_c     9.59501
_cell_angle_alpha  103.99371
_cell_angle_beta   102.66888
_cell_angle_gamma  90.00000
_cell_volume       331.05080
_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
  Y1 Y 0.33109 0.88213 0.66217 1.00000
  Y2 Y 0.67687 0.56446 0.35373 1.00000
  Y3 Y 0.66891 0.11787 0.33783 1.00000
  Y4 Y 0.01354 0.25480 0.02708 1.00000
  Y5 Y 0.98646 0.74520 0.97292 1.00000
  Y6 Y 0.32313 0.43554 0.64627 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83708 0.16711 0.67415 1.00000
  Te3 Te 0.16292 0.83289 0.32585 1.00000
  P1 P 0.83064 0.66077 0.66129 1.00000
  P2 P 0.16936 0.33923 0.33871 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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