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Dy3Bi2Pb

Alexandria ALEX

Alex-ID: agm005658914 · Space group: Immm (#71)

Basic Information

Formula
Dy3Bi2Pb
Alex-ID
agm005658914
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.06
ų
Cell a
4.3893
Å
Cell b
6.3277
Å
Cell c
7.8205
Å
α angle
113.86
°
β angle
106.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Bi2Pb
Dy
3.00 · 50.0%
Bi
2.00 · 33.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.6819
eV/atom
Corrected total energy
-29.3730
eV
Raw total energy
-29.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

DyBi DyPb

Computed at

2023-08-17 17:04:13.030859

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: agm005658914).

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 agm005658914
data_agm005658914
_cell_length_a     4.38934
_cell_length_b     6.32772
_cell_length_c     7.82051
_cell_angle_alpha  113.86349
_cell_angle_beta   106.29782
_cell_angle_gamma  90.00000
_cell_volume       189.05813
_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 0.33237 0.33237 0.66475 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.66763 0.66763 0.33525 1.00000
  Bi1 Bi 0.66720 0.16720 0.33439 1.00000
  Bi2 Bi 0.33280 0.83280 0.66561 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
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