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ErHg(H4Pt)2

Alexandria ALEX

Alex-ID: agm007471789 · Space group: C2/m (#12)

Basic Information

Formula
ErHg(H4Pt)2
Alex-ID
agm007471789
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.99
ų
Cell a
3.5634
Å
Cell b
4.9132
Å
Cell c
9.0558
Å
α angle
79.62
°
β angle
79.08
°
γ angle
68.74
°

Composition

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

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.3079
eV/atom
Corrected total energy
-46.7131
eV
Raw total energy
-46.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_975_spg166

Decomposition

ErH3Pt ErHPt3 HgH4 Er(H3Pt)4

Computed at

2024-03-05 21:46:57.598638

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: agm007471789).

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 agm007471789
data_agm007471789
_cell_length_a     3.56336
_cell_length_b     4.91317
_cell_length_c     9.05579
_cell_angle_alpha  79.61950
_cell_angle_beta   79.07610
_cell_angle_gamma  68.73905
_cell_volume       143.99480
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16128 0.17129 0.50749 1.00000
  H2 H 0.27635 0.73951 0.71614 1.00000
  H3 H 0.83872 0.82871 0.49251 1.00000
  H4 H 0.72365 0.26049 0.28386 1.00000
  H5 H 0.08387 0.53506 0.28979 1.00000
  H6 H 0.91613 0.46494 0.71021 1.00000
  H7 H 0.40607 0.89921 0.28098 1.00000
  H8 H 0.59393 0.10079 0.71902 1.00000
  Pt1 Pt 0.89915 0.89402 0.30121 1.00000
  Pt2 Pt 0.10085 0.10598 0.69879 1.00000
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