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Y5Hg2HS

Alexandria ALEX

Alex-ID: agm005152389 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y5Hg2HS
Alex-ID
agm005152389
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
437.78
ų
Cell a
3.9433
Å
Cell b
9.0301
Å
Cell c
12.5983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Hg2HS
Y
10.00 · 55.6%
Hg
4.00 · 22.2%
H
2.00 · 11.1%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.8815
eV/atom
Corrected total energy
-96.6766
eV
Raw total energy
-95.3496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4102
Total magnetisation
1.0391
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Y2HgH2 Y2Hg Y4HgS2

Computed at

2023-01-07 21:56:37.519768

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: agm005152389).

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 agm005152389
data_agm005152389
_cell_length_a     3.94328
_cell_length_b     9.03007
_cell_length_c     12.59826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.61164
_cell_volume       437.77612
_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 0.35315 0.70629 0.01807 1.00000
  Y2 Y 0.69386 0.38772 0.87286 1.00000
  Y3 Y 0.50204 0.00407 0.76763 1.00000
  Y4 Y 0.30653 0.61306 0.67006 1.00000
  Y5 Y 0.96049 0.92099 0.51451 1.00000
  Y6 Y 0.64685 0.29371 0.51807 1.00000
  Y7 Y 0.30614 0.61228 0.37286 1.00000
  Y8 Y 0.49796 0.99593 0.26763 1.00000
  Y9 Y 0.69347 0.38694 0.17006 1.00000
  Y10 Y 0.03951 0.07901 0.01451 1.00000
  Hg1 Hg 0.87767 0.75535 0.83384 1.00000
  Hg2 Hg 0.12608 0.25216 0.70247 1.00000
  Hg3 Hg 0.12233 0.24465 0.33384 1.00000
  Hg4 Hg 0.87392 0.74784 0.20247 1.00000
  H1 H 0.56846 0.13693 0.92347 1.00000
  H2 H 0.43154 0.86307 0.42347 1.00000
  S1 S 0.80266 0.60533 0.52105 1.00000
  S2 S 0.19734 0.39467 0.02105 1.00000
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