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Tm3InHg3

Alexandria ALEX

Alex-ID: agm005993718 · Space group: C2/m (#12)

Basic Information

Formula
Tm3InHg3
Alex-ID
agm005993718
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.21
ų
Cell a
7.0990
Å
Cell b
7.0990
Å
Cell c
7.2867
Å
α angle
90.20
°
β angle
90.20
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3InHg3
Tm
6.00 · 42.9%
In
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.3019
eV/atom
Corrected total energy
-38.7602
eV
Raw total energy
-38.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
9.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Tm3InHg4 TmIn3 TmHg

Computed at

2023-08-06 01:44:06.713332

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: agm005993718).

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 agm005993718
data_agm005993718
_cell_length_a     7.09903
_cell_length_b     7.09903
_cell_length_c     7.28670
_cell_angle_alpha  90.19679
_cell_angle_beta   90.19679
_cell_angle_gamma  90.29561
_cell_volume       367.21280
_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 0.03366 0.03366 0.75413 1.00000
  Tm2 Tm 0.46905 0.02976 0.25080 1.00000
  Tm3 Tm 0.02976 0.46905 0.25080 1.00000
  Tm4 Tm 0.53095 0.97024 0.74920 1.00000
  Tm5 Tm 0.97024 0.53095 0.74920 1.00000
  Tm6 Tm 0.96634 0.96634 0.24587 1.00000
  In1 In 0.32503 0.32503 0.95719 1.00000
  In2 In 0.67497 0.67497 0.04281 1.00000
  Hg1 Hg 0.29803 0.29803 0.53772 1.00000
  Hg2 Hg 0.25276 0.74724 0.50000 1.00000
  Hg3 Hg 0.74724 0.25276 0.50000 1.00000
  Hg4 Hg 0.25081 0.74919 1.00000 1.00000
  Hg5 Hg 0.74919 0.25081 0.00000 1.00000
  Hg6 Hg 0.70197 0.70197 0.46228 1.00000
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