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HoEr5Hg6

Alexandria ALEX

Alex-ID: agm006118475 · Space group: Cmmm (#65)

Basic Information

Formula
HoEr5Hg6
Alex-ID
agm006118475
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
302.44
ų
Cell a
5.2084
Å
Cell b
7.3986
Å
Cell c
8.2693
Å
α angle
90.00
°
β angle
71.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr5Hg6
Hg
6.00 · 50.0%
Ho
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4520
eV/atom
Corrected total energy
-34.9829
eV
Raw total energy
-34.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.9224
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HoEr5Hg6

Computed at

2023-08-27 21:16:19.482649

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: agm006118475).

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 agm006118475
data_agm006118475
_cell_length_a     5.20837
_cell_length_b     7.39857
_cell_length_c     8.26926
_cell_angle_alpha  90.00002
_cell_angle_beta   71.64382
_cell_angle_gamma  90.00008
_cell_volume       302.43784
_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
  Hg1 Hg 0.83293 0.74907 0.33418 1.00000
  Hg2 Hg 0.83290 0.25093 0.33418 1.00000
  Hg3 Hg 0.50003 0.25053 1.00000 1.00000
  Hg4 Hg 0.49997 0.74947 0.00000 1.00000
  Hg5 Hg 0.16710 0.74907 0.66582 1.00000
  Hg6 Hg 0.16707 0.25093 0.66582 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66630 0.50000 0.66740 1.00000
  Er2 Er 0.33302 0.00000 0.33396 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66698 1.00000 0.66604 1.00000
  Er5 Er 0.33370 0.50000 0.33260 1.00000
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