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Tm4Al2Hg

Alexandria ALEX

Alex-ID: agm005998932 · Space group: R-3m (#166)

Basic Information

Formula
Tm4Al2Hg
Alex-ID
agm005998932
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.09
ų
Cell a
5.0653
Å
Cell b
5.0653
Å
Cell c
8.7009
Å
α angle
73.08
°
β angle
73.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Al2Hg
Tm
4.00 · 57.1%
Al
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.2385
eV/atom
Corrected total energy
-27.4076
eV
Raw total energy
-27.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

TmAl Tm2Hg

Computed at

2023-08-29 01:21:36

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: agm005998932).

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 agm005998932
data_agm005998932
_cell_length_a     5.06530
_cell_length_b     5.06530
_cell_length_c     8.70092
_cell_angle_alpha  73.07746
_cell_angle_beta   73.07747
_cell_angle_gamma  59.99999
_cell_volume       182.08567
_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 0.87110 0.87110 0.38669 1.00000
  Tm2 Tm 0.12890 0.12890 0.61331 1.00000
  Tm3 Tm 0.61871 0.61871 0.14388 1.00000
  Tm4 Tm 0.38129 0.38129 0.85612 1.00000
  Al1 Al 0.74954 0.74954 0.75137 1.00000
  Al2 Al 0.25046 0.25046 0.24863 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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