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TmHg5

Alexandria ALEX

Alex-ID: agm005545593 · Space group: I4/mcm (#140)

Basic Information

Formula
TmHg5
Alex-ID
agm005545593
Elements
2
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
322.18
ų
Cell a
7.1255
Å
Cell b
7.1255
Å
Cell c
8.1025
Å
α angle
116.09
°
β angle
116.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHg5
Tm
2.00 · 16.7%
Hg
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.0851
eV/atom
Corrected total energy
-13.5730
eV
Raw total energy
-13.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_351_spg140

Decomposition

TmHg3 Hg

Computed at

2023-05-29 07:07:30.121561

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: agm005545593).

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 agm005545593
data_agm005545593
_cell_length_a     7.12553
_cell_length_b     7.12553
_cell_length_c     8.10251
_cell_angle_alpha  116.08549
_cell_angle_beta   116.08549
_cell_angle_gamma  90.00000
_cell_volume       322.17600
_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 0.25000 0.25000 0.50000 1.00000
  Tm2 Tm 0.75000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.28538 0.78538 0.26198 1.00000
  Hg4 Hg 0.47659 0.28538 0.26198 1.00000
  Hg5 Hg 0.78538 0.97659 0.26198 1.00000
  Hg6 Hg 0.52341 0.71462 0.73802 1.00000
  Hg7 Hg 0.21462 0.02341 0.73802 1.00000
  Hg8 Hg 0.02341 0.52341 0.73802 1.00000
  Hg9 Hg 0.71462 0.21462 0.73802 1.00000
  Hg10 Hg 0.97659 0.47659 0.26198 1.00000
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