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Y10(InPb)3

Alexandria ALEX

Alex-ID: agm005668648 · Space group: P-62m (#189)

Basic Information

Formula
Y10(InPb)3
Alex-ID
agm005668648
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
473.51
ų
Cell a
6.7036
Å
Cell b
9.0312
Å
Cell c
9.0312
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10(InPb)3
Y
10.00 · 62.5%
In
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5053
eV/atom
Corrected total energy
-92.1493
eV
Raw total energy
-92.1493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5735
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Y10(InPb)3

Computed at

2023-06-19 15:22:01.982173

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: agm005668648).

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 agm005668648
data_agm005668648
_cell_length_a     6.70362
_cell_length_b     9.03122
_cell_length_c     9.03122
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.51319
_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 0.24431 0.66667 0.33333 1.00000
  Y2 Y 0.24431 0.33333 0.66667 1.00000
  Y3 Y 0.75569 0.33333 0.66667 1.00000
  Y4 Y 0.75569 0.66667 0.33333 1.00000
  Y5 Y 0.50000 1.00000 0.76298 1.00000
  Y6 Y 0.50000 0.76298 1.00000 1.00000
  Y7 Y 0.50000 0.23702 0.23702 1.00000
  Y8 Y 0.00000 0.00000 0.23695 1.00000
  Y9 Y 0.00000 0.23695 0.00000 1.00000
  Y10 Y 0.00000 0.76305 0.76305 1.00000
  In1 In 0.00000 0.00000 0.60131 1.00000
  In2 In 0.00000 0.60131 0.00000 1.00000
  In3 In 0.00000 0.39869 0.39869 1.00000
  Pb1 Pb 0.50000 1.00000 0.39852 1.00000
  Pb2 Pb 0.50000 0.39852 1.00000 1.00000
  Pb3 Pb 0.50000 0.60148 0.60148 1.00000
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