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Tm4AlHg2

Alexandria ALEX

Alex-ID: agm006019683 · Space group: R-3m (#166)

Basic Information

Formula
Tm4AlHg2
Alex-ID
agm006019683
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.12
ų
Cell a
5.0859
Å
Cell b
5.0859
Å
Cell c
8.7702
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4AlHg2
Tm
4.00 · 57.1%
Al
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.2548
eV/atom
Corrected total energy
-24.1372
eV
Raw total energy
-24.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Tm2Hg TmAl2 TmHg

Computed at

2023-08-30 11:23:22

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: agm006019683).

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 agm006019683
data_agm006019683
_cell_length_a     5.08590
_cell_length_b     5.08590
_cell_length_c     8.77020
_cell_angle_alpha  73.14481
_cell_angle_beta   73.14481
_cell_angle_gamma  60.00000
_cell_volume       185.12239
_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 0.87369 0.87369 0.37894 1.00000
  Tm2 Tm 0.12631 0.12631 0.62106 1.00000
  Tm3 Tm 0.62177 0.62177 0.13469 1.00000
  Tm4 Tm 0.37823 0.37823 0.86531 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74943 0.74943 0.75172 1.00000
  Hg2 Hg 0.25057 0.25057 0.24828 1.00000
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