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Ho5ErHg6

Alexandria ALEX

Alex-ID: agm066469953 · Space group: Immm (#71)

Basic Information

Formula
Ho5ErHg6
Alex-ID
agm066469953
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.93
ų
Cell a
9.0609
Å
Cell b
9.0609
Å
Cell c
9.0609
Å
α angle
146.46
°
β angle
131.52
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5ErHg6
Ho
5.00 · 41.7%
Er
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.4500
eV/atom
Corrected total energy
-35.0211
eV
Raw total energy
-35.0211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.1982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_100_spg2

Decomposition

Ho4ErHg5 HoHg

Computed at

2025-01-26 03:52:52

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: agm066469953).

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 agm066469953
data_agm066469953
_cell_length_a     9.06094
_cell_length_b     9.06094
_cell_length_c     9.06094
_cell_angle_alpha  146.45730
_cell_angle_beta   131.51804
_cell_angle_gamma  60.24250
_cell_volume       304.92808
_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
  Ho1 Ho 0.83332 0.83332 0.00000 1.00000
  Ho2 Ho 0.66669 0.16669 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.33331 0.83331 0.50000 1.00000
  Ho5 Ho 0.16668 0.16668 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.41570 0.66635 0.74935 1.00000
  Hg2 Hg 0.91700 0.66635 0.25065 1.00000
  Hg3 Hg 0.24867 0.00000 0.24867 1.00000
  Hg4 Hg 0.75133 0.00000 0.75133 1.00000
  Hg5 Hg 0.08300 0.33365 0.74935 1.00000
  Hg6 Hg 0.58430 0.33365 0.25065 1.00000
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