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Y12HgRh6

Alexandria ALEX

Alex-ID: agm006128352 · Space group: Im-3 (#204)

Basic Information

Formula
Y12HgRh6
Alex-ID
agm006128352
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
485.18
ų
Cell a
8.5738
Å
Cell b
8.5738
Å
Cell c
8.5738
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12HgRh6
Y
12.00 · 63.2%
Hg
1.00 · 5.3%
Rh
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.5755
eV/atom
Corrected total energy
-132.9610
eV
Raw total energy
-132.9610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5317
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Y5HgRh2 Y4HgRh Y5Rh3

Computed at

2023-08-30 02:41:15.518745

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: agm006128352).

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 agm006128352
data_agm006128352
_cell_length_a     8.57383
_cell_length_b     8.57383
_cell_length_c     8.57383
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       485.17957
_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 0.29918 0.10902 0.80984 1.00000
  Y2 Y 0.29918 0.48934 0.19016 1.00000
  Y3 Y 0.70082 0.51066 0.80984 1.00000
  Y4 Y 0.70082 0.89098 0.19016 1.00000
  Y5 Y 0.10902 0.80984 0.29918 1.00000
  Y6 Y 0.48934 0.19016 0.29918 1.00000
  Y7 Y 0.51066 0.80984 0.70082 1.00000
  Y8 Y 0.89098 0.19016 0.70082 1.00000
  Y9 Y 0.80984 0.29918 0.10902 1.00000
  Y10 Y 0.19016 0.29918 0.48934 1.00000
  Y11 Y 0.80984 0.70082 0.51066 1.00000
  Y12 Y 0.19016 0.70082 0.89098 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37126 0.50000 0.87126 1.00000
  Rh2 Rh 0.62874 0.50000 0.12874 1.00000
  Rh3 Rh 0.50000 0.87126 0.37126 1.00000
  Rh4 Rh 0.50000 0.12874 0.62874 1.00000
  Rh5 Rh 0.87126 0.37126 0.50000 1.00000
  Rh6 Rh 0.12874 0.62874 0.50000 1.00000
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