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Li2Tm(InHg)2

Alexandria ALEX

Alex-ID: agm004553166 · Space group: R-3m (#166)

Basic Information

Formula
Li2Tm(InHg)2
Alex-ID
agm004553166
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.18
ų
Cell a
4.8165
Å
Cell b
4.8165
Å
Cell c
8.1626
Å
α angle
72.84
°
β angle
72.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tm(InHg)2
Li
2.00 · 28.6%
Tm
1.00 · 14.3%
In
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.2406
eV/atom
Corrected total energy
-16.2445
eV
Raw total energy
-16.2445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Tm3In7 LiTm2In5 LiTmHg2 LiHg

Computed at

2022-06-23 10:46:35.828397

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: agm004553166).

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 agm004553166
data_agm004553166
_cell_length_a     4.81647
_cell_length_b     4.81647
_cell_length_c     8.16259
_cell_angle_alpha  72.84047
_cell_angle_beta   72.84047
_cell_angle_gamma  60.00000
_cell_volume       154.17973
_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
  Li1 Li 0.14027 0.14027 0.57920 1.00000
  Li2 Li 0.85973 0.85973 0.42080 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.72937 0.72937 0.81188 1.00000
  In2 In 0.27063 0.27063 0.18812 1.00000
  Hg1 Hg 0.56856 0.56856 0.29431 1.00000
  Hg2 Hg 0.43144 0.43144 0.70569 1.00000
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