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Er6Ge8Bi

Alexandria ALEX

Alex-ID: agm072936735 · Space group: R-3 (#148)

Basic Information

Formula
Er6Ge8Bi
Alex-ID
agm072936735
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
348.07
ų
Cell a
7.4691
Å
Cell b
7.4691
Å
Cell c
7.4691
Å
α angle
68.60
°
β angle
68.60
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ge8Bi
Er
6.00 · 40.0%
Ge
8.00 · 53.3%
Bi
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1873
eV/atom
Formation energy
-0.5352
eV/atom
Corrected total energy
-76.2243
eV
Raw total energy
-76.2243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Er3Ge4 Bi

Computed at

2024-10-06 07:16:13.710282

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: agm072936735).

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 agm072936735
data_agm072936735
_cell_length_a     7.46914
_cell_length_b     7.46914
_cell_length_c     7.46914
_cell_angle_alpha  68.60137
_cell_angle_beta   68.60137
_cell_angle_gamma  68.60137
_cell_volume       348.07394
_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 0.83471 0.60788 0.33692 1.00000
  Er2 Er 0.60788 0.33692 0.83471 1.00000
  Er3 Er 0.33692 0.83471 0.60788 1.00000
  Er4 Er 0.16529 0.39212 0.66308 1.00000
  Er5 Er 0.39212 0.66308 0.16529 1.00000
  Er6 Er 0.66308 0.16529 0.39212 1.00000
  Ge1 Ge 0.71383 0.71383 0.71383 1.00000
  Ge2 Ge 0.28617 0.28617 0.28617 1.00000
  Ge3 Ge 0.17400 0.54113 0.97028 1.00000
  Ge4 Ge 0.54113 0.97028 0.17400 1.00000
  Ge5 Ge 0.97028 0.17400 0.54113 1.00000
  Ge6 Ge 0.82600 0.45887 0.02972 1.00000
  Ge7 Ge 0.45887 0.02972 0.82600 1.00000
  Ge8 Ge 0.02972 0.82600 0.45887 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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