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HEAS Data Platform · Materials Science Database

Y3Er2Pb3

Alexandria ALEX

Alex-ID: agm010082371 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Y3Er2Pb3
Alex-ID
agm010082371
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
466.56
ų
Cell a
9.0395
Å
Cell b
9.0395
Å
Cell c
6.5932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er2Pb3
Y
6.00 · 37.5%
Er
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5681
eV/atom
Corrected total energy
-88.3695
eV
Raw total energy
-88.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7878
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Y3Er2Pb3

Computed at

2024-04-11 01:43:17.239728

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: agm010082371).

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 agm010082371
data_agm010082371
_cell_length_a     9.03947
_cell_length_b     9.03947
_cell_length_c     6.59319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       466.56452
_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 0.00000 0.76251 0.25000 1.00000
  Y2 Y 0.23749 0.23749 0.25000 1.00000
  Y3 Y 0.76251 0.00000 0.25000 1.00000
  Y4 Y 0.00000 0.23749 0.75000 1.00000
  Y5 Y 0.76251 0.76251 0.75000 1.00000
  Y6 Y 0.23749 0.00000 0.75000 1.00000
  Er1 Er 0.33333 0.66667 0.00000 1.00000
  Er2 Er 0.66667 0.33333 0.50000 1.00000
  Er3 Er 0.66667 0.33333 0.00000 1.00000
  Er4 Er 0.33333 0.66667 0.50000 1.00000
  Pb1 Pb 0.00000 0.39537 0.25000 1.00000
  Pb2 Pb 0.60463 0.60463 0.25000 1.00000
  Pb3 Pb 0.39537 0.00000 0.25000 1.00000
  Pb4 Pb 0.00000 0.60463 0.75000 1.00000
  Pb5 Pb 0.39537 0.39537 0.75000 1.00000
  Pb6 Pb 0.60463 0.00000 0.75000 1.00000
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