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Y12Ga5Pb

Alexandria ALEX

Alex-ID: agm065747652 · Space group: Immm (#71)

Basic Information

Formula
Y12Ga5Pb
Alex-ID
agm065747652
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
494.77
ų
Cell a
8.6484
Å
Cell b
8.6489
Å
Cell c
8.6491
Å
α angle
104.10
°
β angle
112.00
°
γ angle
112.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Ga5Pb
Y
12.00 · 66.7%
Ga
5.00 · 27.8%
Pb
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4863
eV/atom
Corrected total energy
-105.1652
eV
Raw total energy
-105.1652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_70_spg71

Decomposition

Y5Ga2Pb Y3Ga2 Y

Computed at

2025-02-07 03:16:08

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: agm065747652).

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 agm065747652
data_agm065747652
_cell_length_a     8.64838
_cell_length_b     8.64892
_cell_length_c     8.64914
_cell_angle_alpha  104.09885
_cell_angle_beta   112.00110
_cell_angle_gamma  112.44448
_cell_volume       494.76684
_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 0.09373 0.82188 0.27182 1.00000
  Y2 Y 0.90627 0.17812 0.72818 1.00000
  Y3 Y 0.45006 0.17816 0.27189 1.00000
  Y4 Y 0.54994 0.82184 0.72811 1.00000
  Y5 Y 0.30101 0.31895 0.62011 1.00000
  Y6 Y 0.69899 0.68105 0.37989 1.00000
  Y7 Y 0.69901 0.31911 0.01798 1.00000
  Y8 Y 0.30099 0.68089 0.98202 1.00000
  Y9 Y 0.80343 0.03645 0.23289 1.00000
  Y10 Y 0.19657 0.96355 0.76711 1.00000
  Y11 Y 0.19653 0.42937 0.23298 1.00000
  Y12 Y 0.80347 0.57063 0.76702 1.00000
  Ga1 Ga 0.64596 0.64601 0.99998 1.00000
  Ga2 Ga 0.35404 0.35399 0.00002 1.00000
  Ga3 Ga 0.49997 0.88069 0.38063 1.00000
  Ga4 Ga 0.50003 0.11931 0.61937 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
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