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Er6TlHg2

Alexandria ALEX

Alex-ID: agm003483365 · Space group: Immm (#71)

Basic Information

Formula
Er6TlHg2
Alex-ID
agm003483365
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
510.24
ų
Cell a
8.7243
Å
Cell b
8.7243
Å
Cell c
8.7243
Å
α angle
106.68
°
β angle
111.28
°
γ angle
110.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TlHg2
Er
12.00 · 66.7%
Tl
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.2412
eV/atom
Corrected total energy
-65.2728
eV
Raw total energy
-65.2728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
15.8365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Er5Tl3 Er9Tl4 Er2Hg

Computed at

2022-02-24 12:34:48.230164

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: agm003483365).

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 agm003483365
data_agm003483365
_cell_length_a     8.72427
_cell_length_b     8.72427
_cell_length_c     8.72427
_cell_angle_alpha  106.68284
_cell_angle_beta   111.28284
_cell_angle_gamma  110.48452
_cell_volume       510.24131
_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 0.54525 0.72613 0.81912 1.00000
  Er2 Er 0.45475 0.27386 0.18088 1.00000
  Er3 Er 0.09298 0.27387 0.81912 1.00000
  Er4 Er 0.90702 0.72614 0.18088 1.00000
  Er5 Er 0.79903 0.75429 0.55331 1.00000
  Er6 Er 0.20097 0.24571 0.44669 1.00000
  Er7 Er 0.20097 0.75429 0.95526 1.00000
  Er8 Er 0.79903 0.24571 0.04474 1.00000
  Er9 Er 0.71629 0.39357 0.67727 1.00000
  Er10 Er 0.28371 0.60643 0.32273 1.00000
  Er11 Er 0.28371 0.96098 0.67727 1.00000
  Er12 Er 0.71629 0.03902 0.32273 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.36343 0.86343 1.00000
  Hg2 Hg 0.50000 0.63657 0.13657 1.00000
  Hg3 Hg 0.65224 1.00000 0.65224 1.00000
  Hg4 Hg 0.34776 0.00000 0.34776 1.00000
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