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Y4SbTe2Pb

Alexandria ALEX

Alex-ID: agm048289540 · Space group: Imma (#74)

Basic Information

Formula
Y4SbTe2Pb
Alex-ID
agm048289540
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
483.65
ų
Cell a
8.8105
Å
Cell b
8.8105
Å
Cell c
8.8105
Å
α angle
119.97
°
β angle
120.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4SbTe2Pb
Y
8.00 · 50.0%
Sb
2.00 · 12.5%
Te
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.1392
eV/atom
Corrected total energy
-98.1604
eV
Raw total energy
-98.1604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Y4SbTe2Pb

Computed at

2025-01-01 11:28:14

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: agm048289540).

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 agm048289540
data_agm048289540
_cell_length_a     8.81049
_cell_length_b     8.81049
_cell_length_c     8.81049
_cell_angle_alpha  119.97343
_cell_angle_beta   120.01140
_cell_angle_gamma  90.01314
_cell_volume       483.65386
_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 0.74584 0.75287 0.50703 1.00000
  Y2 Y 0.74584 0.23881 0.99297 1.00000
  Y3 Y 0.25416 0.76119 0.00703 1.00000
  Y4 Y 0.25416 0.24713 0.49297 1.00000
  Y5 Y 0.26031 0.75309 0.50721 1.00000
  Y6 Y 0.74588 0.75309 0.99279 1.00000
  Y7 Y 0.25412 0.24691 0.00721 1.00000
  Y8 Y 0.73969 0.24691 0.49279 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
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