Navigation

HEAS Data Platform · Materials Science Database

Y4Bi2TePb

Alexandria ALEX

Alex-ID: agm034303013 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Y4Bi2TePb
Alex-ID
agm034303013
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
249.62
ų
Cell a
7.7178
Å
Cell b
4.4401
Å
Cell c
7.7174
Å
α angle
90.00
°
β angle
109.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Bi2TePb
Y
4.00 · 50.0%
Bi
2.00 · 25.0%
Te
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.9314
eV/atom
Corrected total energy
-47.9152
eV
Raw total energy
-47.9152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
1.6569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_420_spg10

Decomposition

Y8Bi7Te Y5Pb4 Y2TePb YPb2

Computed at

2025-02-22 10:47:23

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: agm034303013).

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 agm034303013
data_agm034303013
_cell_length_a     7.71776
_cell_length_b     4.44008
_cell_length_c     7.71743
_cell_angle_alpha  90.00000
_cell_angle_beta   109.28546
_cell_angle_gamma  90.00000
_cell_volume       249.61682
_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 0.24591 0.00000 0.24680 1.00000
  Y2 Y 0.75409 0.00000 0.75320 1.00000
  Y3 Y 0.75616 0.50000 0.24996 1.00000
  Y4 Y 0.24384 0.50000 0.75004 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
Get direct link