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YHg(H4Pt)2

Alexandria ALEX

Alex-ID: agm007481806 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YHg(H4Pt)2
Alex-ID
agm007481806
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.89
ų
Cell a
3.5771
Å
Cell b
4.9260
Å
Cell c
9.1167
Å
α angle
79.71
°
β angle
101.03
°
γ angle
111.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHg(H4Pt)2
Y
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-48.6300
eV
Raw total energy
-48.6300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_975_spg166

Decomposition

YH3Pt Y(HPt)3 HgH4 Y(H3Pt)4

Computed at

2024-03-16 07:08:34.426307

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: agm007481806).

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 agm007481806
data_agm007481806
_cell_length_a     3.57713
_cell_length_b     4.92597
_cell_length_c     9.11667
_cell_angle_alpha  79.70956
_cell_angle_beta   101.02792
_cell_angle_gamma  111.26605
_cell_volume       145.88783
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91559 0.53753 0.29029 1.00000
  H2 H 0.27231 0.26195 0.27931 1.00000
  H3 H 0.08441 0.46247 0.70971 1.00000
  H4 H 0.72769 0.73805 0.72069 1.00000
  H5 H 0.40657 0.09684 0.71978 1.00000
  H6 H 0.59343 0.90316 0.28022 1.00000
  H7 H 0.83651 0.16258 0.51068 1.00000
  H8 H 0.16349 0.83742 0.48932 1.00000
  Pt1 Pt 0.90028 0.10264 0.70076 1.00000
  Pt2 Pt 0.09972 0.89736 0.29924 1.00000
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