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Er2HgBi

Alexandria ALEX

Alex-ID: agm005758952 · Space group: Cmcm (#63)

Basic Information

Formula
Er2HgBi
Alex-ID
agm005758952
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
229.09
ų
Cell a
4.6084
Å
Cell b
4.1547
Å
Cell c
12.1437
Å
α angle
99.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HgBi
Er
4.00 · 50.0%
Hg
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.5644
eV/atom
Corrected total energy
-31.2500
eV
Raw total energy
-31.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
3.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

ErHg ErBi

Computed at

2023-07-12 00:20:12.944396

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: agm005758952).

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 agm005758952
data_agm005758952
_cell_length_a     4.60842
_cell_length_b     4.15474
_cell_length_c     12.14371
_cell_angle_alpha  99.84977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.08583
_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 0.75000 0.67606 0.35212 1.00000
  Er2 Er 0.25000 0.32394 0.64788 1.00000
  Er3 Er 0.75000 0.93774 0.87549 1.00000
  Er4 Er 0.25000 0.06226 0.12451 1.00000
  Hg1 Hg 0.25000 0.45578 0.91157 1.00000
  Hg2 Hg 0.75000 0.54422 0.08843 1.00000
  Bi1 Bi 0.25000 0.19138 0.38276 1.00000
  Bi2 Bi 0.75000 0.80862 0.61724 1.00000
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