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Er6Cu2Bi

Alexandria ALEX

Alex-ID: agm005802301 · Space group: Immm (#71)

Basic Information

Formula
Er6Cu2Bi
Alex-ID
agm005802301
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.99
ų
Cell a
8.5204
Å
Cell b
8.5204
Å
Cell c
8.5204
Å
α angle
103.71
°
β angle
110.47
°
γ angle
114.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Cu2Bi
Er
12.00 · 66.7%
Cu
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.2590
eV/atom
Corrected total energy
-83.8182
eV
Raw total energy
-83.8182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
15.7440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Er5Cu2Bi Er

Computed at

2023-07-06 23:23:04.100510

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: agm005802301).

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 agm005802301
data_agm005802301
_cell_length_a     8.52045
_cell_length_b     8.52045
_cell_length_c     8.52045
_cell_angle_alpha  103.70688
_cell_angle_beta   110.47470
_cell_angle_gamma  114.40926
_cell_volume       471.98581
_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 0.51934 0.70781 0.81153 1.00000
  Er2 Er 0.48066 0.29219 0.18847 1.00000
  Er3 Er 0.10372 0.29219 0.81153 1.00000
  Er4 Er 0.89628 0.70781 0.18847 1.00000
  Er5 Er 0.79504 0.76983 0.56488 1.00000
  Er6 Er 0.20496 0.23017 0.43512 1.00000
  Er7 Er 0.20496 0.76984 0.97479 1.00000
  Er8 Er 0.79504 0.23017 0.02521 1.00000
  Er9 Er 0.68955 0.36999 0.68044 1.00000
  Er10 Er 0.31045 0.63001 0.31956 1.00000
  Er11 Er 0.31045 0.99089 0.68044 1.00000
  Er12 Er 0.68955 0.00911 0.31956 1.00000
  Cu1 Cu 0.50000 0.38209 0.88209 1.00000
  Cu2 Cu 0.50000 0.61791 0.11791 1.00000
  Cu3 Cu 0.64361 0.00000 0.64361 1.00000
  Cu4 Cu 0.35639 1.00000 0.35639 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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