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YEr3Hg8

Alexandria ALEX

Alex-ID: agm017674572 · Space group: Pm (#6)

Basic Information

Formula
YEr3Hg8
Alex-ID
agm017674572
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
291.28
ų
Cell a
5.0396
Å
Cell b
6.3893
Å
Cell c
9.0462
Å
α angle
89.68
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3Hg8
Y
1.00 · 8.3%
Er
3.00 · 25.0%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.3608
eV/atom
Corrected total energy
-27.3691
eV
Raw total energy
-27.3691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
5.7007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_97_spg21

Decomposition

Er3Hg5 YHg3

Computed at

2025-01-22 04:40:51

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: agm017674572).

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 agm017674572
data_agm017674572
_cell_length_a     5.03958
_cell_length_b     6.38929
_cell_length_c     9.04622
_cell_angle_alpha  89.68237
_cell_angle_beta   90.00016
_cell_angle_gamma  89.98511
_cell_volume       291.27809
_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
  Y1 Y 0.24984 0.69565 0.41319 1.00000
  Er1 Er 0.74986 0.80976 0.91560 1.00000
  Er2 Er 0.74990 0.30798 0.59181 1.00000
  Er3 Er 0.24984 0.18762 0.09019 1.00000
  Hg1 Hg 0.74993 0.97095 0.24975 1.00000
  Hg2 Hg 0.24993 0.68193 0.07828 1.00000
  Hg3 Hg 0.74976 0.81408 0.58393 1.00000
  Hg4 Hg 0.24981 0.52672 0.74948 1.00000
  Hg5 Hg 0.74990 0.46907 0.25491 1.00000
  Hg6 Hg 0.24996 0.19173 0.42318 1.00000
  Hg7 Hg 0.24977 0.02680 0.75550 1.00000
  Hg8 Hg 0.74977 0.31428 0.92449 1.00000
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