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Er2HgF8

Alexandria ALEX

Alex-ID: agm047763155 · Space group: C2/m (#12)

Basic Information

Formula
Er2HgF8
Alex-ID
agm047763155
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.07
ų
Cell a
7.6934
Å
Cell b
7.6934
Å
Cell c
5.5642
Å
α angle
71.97
°
β angle
71.97
°
γ angle
27.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HgF8
Er
2.00 · 18.2%
Hg
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-3.7066
eV/atom
Corrected total energy
-61.6240
eV
Raw total energy
-61.6240
eV

Electronic Structure

Indirect band gap
2.8315
eV
Direct band gap
2.8484
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_132_spg1

Decomposition

HgF2 ErF3

Computed at

2024-11-09 19:23:12.955580

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: agm047763155).

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 agm047763155
data_agm047763155
_cell_length_a     7.69341
_cell_length_b     7.69341
_cell_length_c     5.56416
_cell_angle_alpha  71.96688
_cell_angle_beta   71.96688
_cell_angle_gamma  27.06994
_cell_volume       142.07243
_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 0.18134 0.18134 0.30916 1.00000
  Er2 Er 0.81866 0.81866 0.69084 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  F1 F 0.60182 0.60182 0.52789 1.00000
  F2 F 0.31532 0.31532 0.96393 1.00000
  F3 F 0.21655 0.21655 0.66793 1.00000
  F4 F 0.04698 0.04698 0.19217 1.00000
  F5 F 0.78345 0.78345 0.33207 1.00000
  F6 F 0.68468 0.68468 0.03607 1.00000
  F7 F 0.39818 0.39818 0.47211 1.00000
  F8 F 0.95302 0.95302 0.80783 1.00000
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