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MgHg(H4Pt)2

Alexandria ALEX

Alex-ID: agm007480067 · Space group: P-1 (#2)

Basic Information

Formula
MgHg(H4Pt)2
Alex-ID
agm007480067
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
139.66
ų
Cell a
3.4078
Å
Cell b
4.9443
Å
Cell c
9.7667
Å
α angle
62.47
°
β angle
82.25
°
γ angle
73.16
°

Composition

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

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.1493
eV/atom
Corrected total energy
-41.8413
eV
Raw total energy
-41.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1165
eV
DOS at Fermi level
0.9686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_825_spg2

Decomposition

HgH4 MgH6Pt MgPt3 H3Pt

Computed at

2024-02-08 03:25:15

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: agm007480067).

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 agm007480067
data_agm007480067
_cell_length_a     3.40780
_cell_length_b     4.94427
_cell_length_c     9.76670
_cell_angle_alpha  62.46874
_cell_angle_beta   82.24862
_cell_angle_gamma  73.15635
_cell_volume       139.66437
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93369 0.42906 0.64947 1.00000
  H2 H 0.20519 0.64908 0.79548 1.00000
  H3 H 0.06631 0.57094 0.35053 1.00000
  H4 H 0.79481 0.35092 0.20452 1.00000
  H5 H 0.40509 0.05153 0.26558 1.00000
  H6 H 0.59491 0.94847 0.73442 1.00000
  H7 H 0.93046 0.99826 0.44990 1.00000
  H8 H 0.06954 0.00174 0.55010 1.00000
  Pt1 Pt 0.93038 0.96921 0.28546 1.00000
  Pt2 Pt 0.06962 0.03079 0.71454 1.00000
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