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Tm3Al7Hg2

Alexandria ALEX

Alex-ID: agm026458096 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Al7Hg2
Alex-ID
agm026458096
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.56
ų
Cell a
9.4819
Å
Cell b
9.4819
Å
Cell c
9.4819
Å
α angle
34.31
°
β angle
34.31
°
γ angle
34.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Al7Hg2
Tm
3.00 · 25.0%
Al
7.00 · 58.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.3242
eV/atom
Corrected total energy
-44.2461
eV
Raw total energy
-44.2461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
4.2518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

TmAl3 TmAl2 Hg

Computed at

2025-05-15 09:56:59

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: agm026458096).

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 agm026458096
data_agm026458096
_cell_length_a     9.48192
_cell_length_b     9.48192
_cell_length_c     9.48192
_cell_angle_alpha  34.30977
_cell_angle_beta   34.30977
_cell_angle_gamma  34.30977
_cell_volume       241.55682
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.14158 0.14158 0.14158 1.00000
  Tm3 Tm 0.85842 0.85842 0.85842 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.07869 0.59238 0.59238 1.00000
  Al3 Al 0.59238 0.59238 0.07869 1.00000
  Al4 Al 0.59238 0.07869 0.59238 1.00000
  Al5 Al 0.92131 0.40762 0.40762 1.00000
  Al6 Al 0.40762 0.92131 0.40762 1.00000
  Al7 Al 0.40762 0.40762 0.92131 1.00000
  Hg1 Hg 0.33609 0.33609 0.33609 1.00000
  Hg2 Hg 0.66391 0.66391 0.66391 1.00000
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