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Dy4BiTe2Pb

Alexandria ALEX

Alex-ID: agm033887997 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Dy4BiTe2Pb
Alex-ID
agm033887997
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
488.36
ų
Cell a
8.8388
Å
Cell b
8.8388
Å
Cell c
8.8388
Å
α angle
119.96
°
β angle
120.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4BiTe2Pb
Dy
8.00 · 50.0%
Bi
2.00 · 12.5%
Te
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.0251
eV/atom
Corrected total energy
-80.9774
eV
Raw total energy
-80.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Dy4BiTe2Pb

Computed at

2024-12-04 15:54:56

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: agm033887997).

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 agm033887997
data_agm033887997
_cell_length_a     8.83885
_cell_length_b     8.83885
_cell_length_c     8.83885
_cell_angle_alpha  119.96292
_cell_angle_beta   120.01512
_cell_angle_gamma  90.01902
_cell_volume       488.36387
_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
  Dy1 Dy 0.75254 0.75445 0.99809 1.00000
  Dy2 Dy 0.25636 0.75445 0.50191 1.00000
  Dy3 Dy 0.74364 0.24555 0.49809 1.00000
  Dy4 Dy 0.24746 0.24555 0.00191 1.00000
  Dy5 Dy 0.74932 0.24171 0.99239 1.00000
  Dy6 Dy 0.74932 0.75694 0.50761 1.00000
  Dy7 Dy 0.25068 0.24306 0.49239 1.00000
  Dy8 Dy 0.25068 0.75829 0.00761 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  Te4 Te 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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