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Er6Ga8Pb

Alexandria ALEX

Alex-ID: agm072143470 · Space group: R-3 (#148)

Basic Information

Formula
Er6Ga8Pb
Alex-ID
agm072143470
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
351.66
ų
Cell a
7.5525
Å
Cell b
7.5525
Å
Cell c
7.5525
Å
α angle
67.22
°
β angle
67.22
°
γ angle
67.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ga8Pb
Er
6.00 · 40.0%
Ga
8.00 · 53.3%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.4789
eV/atom
Corrected total energy
-62.5039
eV
Raw total energy
-62.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_340_spg148

Decomposition

Er5Pb4 Er3Ga5 ErPb

Computed at

2024-10-06 05:54:54.962995

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: agm072143470).

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 agm072143470
data_agm072143470
_cell_length_a     7.55253
_cell_length_b     7.55253
_cell_length_c     7.55253
_cell_angle_alpha  67.22001
_cell_angle_beta   67.22001
_cell_angle_gamma  67.22001
_cell_volume       351.66206
_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
  Er1 Er 0.66241 0.16103 0.89042 1.00000
  Er2 Er 0.89042 0.66241 0.16103 1.00000
  Er3 Er 0.16103 0.89042 0.66241 1.00000
  Er4 Er 0.33759 0.83897 0.10958 1.00000
  Er5 Er 0.10958 0.33759 0.83897 1.00000
  Er6 Er 0.83897 0.10958 0.33759 1.00000
  Ga1 Ga 0.78784 0.78784 0.78784 1.00000
  Ga2 Ga 0.21216 0.21216 0.21216 1.00000
  Ga3 Ga 0.33148 0.53170 0.96313 1.00000
  Ga4 Ga 0.96313 0.33148 0.53170 1.00000
  Ga5 Ga 0.53170 0.96313 0.33148 1.00000
  Ga6 Ga 0.66852 0.46830 0.03687 1.00000
  Ga7 Ga 0.03687 0.66852 0.46830 1.00000
  Ga8 Ga 0.46830 0.03687 0.66852 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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