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TmHg(H4Ru)2

Alexandria ALEX

Alex-ID: agm007471815 · Space group: C2/m (#12)

Basic Information

Formula
TmHg(H4Ru)2
Alex-ID
agm007471815
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.09
ų
Cell a
4.6779
Å
Cell b
4.6779
Å
Cell c
6.2702
Å
α angle
70.28
°
β angle
70.28
°
γ angle
55.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHg(H4Ru)2
Tm
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
-0.1285
eV/atom
Corrected total energy
-50.8438
eV
Raw total energy
-50.8438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

HgH4 TmH5Ru Ru Hg

Computed at

2024-05-29 08:26:44.369176

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: agm007471815).

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 agm007471815
data_agm007471815
_cell_length_a     4.67788
_cell_length_b     4.67788
_cell_length_c     6.27017
_cell_angle_alpha  70.28194
_cell_angle_beta   70.28194
_cell_angle_gamma  55.12490
_cell_volume       104.09395
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07095 0.07095 0.36290 1.00000
  H2 H 0.29885 0.29885 0.88020 1.00000
  H3 H 0.92905 0.92905 0.63710 1.00000
  H4 H 0.70115 0.70115 0.11980 1.00000
  H5 H 0.45883 0.93804 0.65008 1.00000
  H6 H 0.54117 0.06196 0.34992 1.00000
  H7 H 0.93804 0.45883 0.65008 1.00000
  H8 H 0.06196 0.54117 0.34992 1.00000
  Ru1 Ru 0.72977 0.72977 0.83280 1.00000
  Ru2 Ru 0.27023 0.27023 0.16720 1.00000
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