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TmHg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007708166 · Space group: C2/c (#15)

Basic Information

Formula
TmHg(H3Pt)2
Alex-ID
agm007708166
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.12
ų
Cell a
6.3947
Å
Cell b
6.3947
Å
Cell c
6.7441
Å
α angle
62.19
°
β angle
62.19
°
γ angle
66.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHg(H3Pt)2
Tm
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.2502
eV/atom
Corrected total energy
-77.8980
eV
Raw total energy
-77.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_646_spg15

Decomposition

Tm3H2Pt9 TmH3Pt HgH4 Tm(H3Pt)4

Computed at

2024-03-05 19:55:51.596089

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: agm007708166).

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 agm007708166
data_agm007708166
_cell_length_a     6.39471
_cell_length_b     6.39471
_cell_length_c     6.74413
_cell_angle_alpha  62.19299
_cell_angle_beta   62.19299
_cell_angle_gamma  66.70133
_cell_volume       210.11532
_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
  Tm1 Tm 0.31205 0.68795 0.75000 1.00000
  Tm2 Tm 0.68795 0.31205 0.25000 1.00000
  Hg1 Hg 0.87082 0.12918 0.75000 1.00000
  Hg2 Hg 0.12918 0.87082 0.25000 1.00000
  H1 H 0.49185 0.90366 0.80570 1.00000
  H2 H 0.09634 0.50815 0.69430 1.00000
  H3 H 0.50815 0.09634 0.19430 1.00000
  H4 H 0.90366 0.49185 0.30570 1.00000
  H5 H 0.19525 0.31192 0.00512 1.00000
  H6 H 0.68808 0.80475 0.49488 1.00000
  H7 H 0.80475 0.68808 0.99488 1.00000
  H8 H 0.31192 0.19525 0.50512 1.00000
  H9 H 0.52945 0.33386 0.64639 1.00000
  H10 H 0.66614 0.47055 0.85361 1.00000
  H11 H 0.47055 0.66614 0.35361 1.00000
  H12 H 0.33386 0.52945 0.14639 1.00000
  Pt1 Pt 0.19744 0.29445 0.26553 1.00000
  Pt2 Pt 0.70555 0.80256 0.23447 1.00000
  Pt3 Pt 0.80256 0.70555 0.73447 1.00000
  Pt4 Pt 0.29445 0.19744 0.76553 1.00000
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