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Er6HgBi3

Alexandria ALEX

Alex-ID: agm003577553 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er6HgBi3
Alex-ID
agm003577553
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
575.72
ų
Cell a
8.4049
Å
Cell b
8.2772
Å
Cell c
8.2772
Å
α angle
88.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6HgBi3
Er
12.00 · 60.0%
Hg
2.00 · 10.0%
Bi
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.5531
eV/atom
Corrected total energy
-89.8229
eV
Raw total energy
-89.8229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

Er5Bi3 ErHg

Computed at

2022-03-29 06:39:04.204841

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: agm003577553).

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 agm003577553
data_agm003577553
_cell_length_a     8.40485
_cell_length_b     8.27720
_cell_length_c     8.27720
_cell_angle_alpha  88.85787
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       575.71977
_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 0.14857 0.65586 0.65566 1.00000
  Er2 Er 0.64857 0.65566 0.65586 1.00000
  Er3 Er 0.39859 0.50114 0.00852 1.00000
  Er4 Er 0.89859 0.00852 0.50114 1.00000
  Er5 Er 0.14324 0.16276 0.83724 1.00000
  Er6 Er 0.65373 0.16285 0.83715 1.00000
  Er7 Er 0.15373 0.83715 0.16285 1.00000
  Er8 Er 0.64324 0.83724 0.16276 1.00000
  Er9 Er 0.39859 0.99148 0.49886 1.00000
  Er10 Er 0.89859 0.49886 0.99148 1.00000
  Er11 Er 0.14857 0.34434 0.34414 1.00000
  Er12 Er 0.64857 0.34414 0.34434 1.00000
  Hg1 Hg 0.89860 0.35240 0.64760 1.00000
  Hg2 Hg 0.39860 0.64760 0.35240 1.00000
  Bi1 Bi 0.39852 0.85311 0.85431 1.00000
  Bi2 Bi 0.89852 0.85431 0.85311 1.00000
  Bi3 Bi 0.39843 0.35835 0.64165 1.00000
  Bi4 Bi 0.89843 0.64165 0.35835 1.00000
  Bi5 Bi 0.89852 0.14689 0.14569 1.00000
  Bi6 Bi 0.39852 0.14569 0.14689 1.00000
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