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Tm2HgH6

Alexandria ALEX

Alex-ID: agm097570153 · Space group: C2 (#5)

Basic Information

Formula
Tm2HgH6
Alex-ID
agm097570153
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
107.32
ų
Cell a
3.5311
Å
Cell b
3.5311
Å
Cell c
10.1246
Å
α angle
99.45
°
β angle
80.55
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2HgH6
Tm
2.00 · 22.2%
Hg
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.5413
eV/atom
Corrected total energy
-33.6141
eV
Raw total energy
-33.6141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.5623
eV
DOS at Fermi level
0.4649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_102_spg166

Decomposition

TmH3 Hg

Computed at

2025-04-29 17:55:13

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: agm097570153).

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 agm097570153
data_agm097570153
_cell_length_a     3.53107
_cell_length_b     3.53107
_cell_length_c     10.12465
_cell_angle_alpha  99.45391
_cell_angle_beta   80.54609
_cell_angle_gamma  120.01662
_cell_volume       107.32366
_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 0.03455 0.26820 0.34019 1.00000
  Tm2 Tm 0.26820 0.03455 0.65981 1.00000
  Hg1 Hg 0.29087 0.29087 0.00000 1.00000
  H1 H 0.70072 0.60204 0.34184 1.00000
  H2 H 0.60204 0.70072 0.65816 1.00000
  H3 H 0.40144 0.90222 0.23487 1.00000
  H4 H 0.33573 0.96732 0.44370 1.00000
  H5 H 0.90222 0.40144 0.76513 1.00000
  H6 H 0.96732 0.33573 0.55630 1.00000
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