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Er6CuBi3

Alexandria ALEX

Alex-ID: agm003575475 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Er6CuBi3
Alex-ID
agm003575475
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
590.41
ų
Cell a
6.5707
Å
Cell b
9.8257
Å
Cell c
9.8257
Å
α angle
111.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6CuBi3
Er
12.00 · 60.0%
Cu
2.00 · 10.0%
Bi
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
-0.3318
eV/atom
Corrected total energy
-92.9969
eV
Raw total energy
-92.9969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.3136
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C6_292_spg36

Decomposition

Er5Bi3 ErCu

Computed at

2022-03-29 02:41:21.378884

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: agm003575475).

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 agm003575475
data_agm003575475
_cell_length_a     6.57072
_cell_length_b     9.82572
_cell_length_c     9.82572
_cell_angle_alpha  111.45553
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       590.40838
_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 0.07804 0.77334 0.63122 1.00000
  Er2 Er 0.57804 0.63122 0.77334 1.00000
  Er3 Er 0.22821 0.42642 0.89734 1.00000
  Er4 Er 0.72821 0.89734 0.42642 1.00000
  Er5 Er 0.30480 0.98505 0.01495 1.00000
  Er6 Er 0.72911 0.23865 0.76135 1.00000
  Er7 Er 0.22911 0.76135 0.23865 1.00000
  Er8 Er 0.80480 0.01495 0.98505 1.00000
  Er9 Er 0.22821 0.10266 0.57358 1.00000
  Er10 Er 0.72821 0.57358 0.10266 1.00000
  Er11 Er 0.07804 0.36878 0.22666 1.00000
  Er12 Er 0.57804 0.22666 0.36878 1.00000
  Cu1 Cu 0.09282 0.14226 0.85774 1.00000
  Cu2 Cu 0.59282 0.85774 0.14226 1.00000
  Bi1 Bi 0.51050 0.92011 0.71324 1.00000
  Bi2 Bi 0.01050 0.71324 0.92011 1.00000
  Bi3 Bi 0.22511 0.43137 0.56863 1.00000
  Bi4 Bi 0.72511 0.56863 0.43137 1.00000
  Bi5 Bi 0.01050 0.07989 0.28676 1.00000
  Bi6 Bi 0.51050 0.28676 0.07989 1.00000
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