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ErAlPb

Alexandria ALEX

Alex-ID: agm002249792 · Space group: P-62m (#189)

Basic Information

Formula
ErAlPb
Alex-ID
agm002249792
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
222.74
ų
Cell a
4.2268
Å
Cell b
7.8006
Å
Cell c
7.8006
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAlPb
Pb
3.00 · 33.3%
Al
3.00 · 33.3%
Er
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-0.2043
eV/atom
Corrected total energy
-37.8892
eV
Raw total energy
-37.8892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

ErPb2 ErAl2

Computed at

2018-09-30 05:06:35

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: agm002249792).

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 agm002249792
data_agm002249792
_cell_length_a     4.22675
_cell_length_b     7.80063
_cell_length_c     7.80063
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.73959
_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
  Pb1 Pb 0.50000 0.27781 1.00000 1.00000
  Pb2 Pb 0.50000 1.00000 0.27781 1.00000
  Pb3 Pb 0.50000 0.72219 0.72219 1.00000
  Al1 Al 0.50000 0.66667 0.33333 1.00000
  Al2 Al 0.50000 0.33333 0.66667 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 1.00000 0.61490 1.00000
  Er2 Er 0.00000 0.61490 1.00000 1.00000
  Er3 Er 0.00000 0.38510 0.38510 1.00000
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