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AcHgH6Pt

Alexandria ALEX

Alex-ID: agm007106910 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AcHgH6Pt
Alex-ID
agm007106910
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.98
ų
Cell a
4.7328
Å
Cell b
4.7573
Å
Cell c
6.5888
Å
α angle
88.14
°
β angle
86.92
°
γ angle
91.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHgH6Pt
Ac
1.00 · 11.1%
Hg
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.3427
eV/atom
Corrected total energy
-33.0804
eV
Raw total energy
-33.0804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_306_spg1

Decomposition

AcH5Pt HgH4 Hg

Computed at

2024-03-05 18:55:56.224607

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: agm007106910).

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 agm007106910
data_agm007106910
_cell_length_a     4.73283
_cell_length_b     4.75730
_cell_length_c     6.58875
_cell_angle_alpha  88.14408
_cell_angle_beta   86.91716
_cell_angle_gamma  91.77530
_cell_volume       147.97703
_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
  Ac1 Ac 0.27788 0.38899 0.27770 1.00000
  Hg1 Hg 0.27754 0.38882 0.77769 1.00000
  H1 H 0.61261 0.70706 0.47371 1.00000
  H2 H 0.07214 0.85925 0.40400 1.00000
  H3 H 0.94303 0.07079 0.08191 1.00000
  H4 H 0.73597 0.17646 0.41426 1.00000
  H5 H 0.48344 0.91859 0.15166 1.00000
  H6 H 0.81965 0.60143 0.14140 1.00000
  Pt1 Pt 0.77781 0.88897 0.27781 1.00000
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