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Tm3(In2Hg)2

Alexandria ALEX

Alex-ID: agm003342736 · Space group: P-62m (#189)

Basic Information

Formula
Tm3(In2Hg)2
Alex-ID
agm003342736
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
225.73
ų
Cell a
4.4352
Å
Cell b
7.6661
Å
Cell c
7.6661
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(In2Hg)2
Tm
3.00 · 33.3%
In
4.00 · 44.4%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.2984
eV/atom
Corrected total energy
-27.9006
eV
Raw total energy
-27.9006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_12_spg189

Decomposition

Tm3InHg4 TmIn3 TmHg

Computed at

2022-01-29 16:29:09.921874

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: agm003342736).

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 agm003342736
data_agm003342736
_cell_length_a     4.43524
_cell_length_b     7.66605
_cell_length_c     7.66605
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.73131
_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 0.00000 0.41137 1.00000
  Tm2 Tm 0.50000 0.41137 0.00000 1.00000
  Tm3 Tm 0.50000 0.58863 0.58863 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.25981 0.25981 1.00000
  In3 In 0.00000 0.74019 0.00000 1.00000
  In4 In 0.00000 0.00000 0.74019 1.00000
  Hg1 Hg 0.00000 0.66667 0.33333 1.00000
  Hg2 Hg 0.00000 0.33333 0.66667 1.00000
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