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Tm4Al2Hg5

Alexandria ALEX

Alex-ID: agm005659732 · Space group: P2/m (#10)

Basic Information

Formula
Tm4Al2Hg5
Alex-ID
agm005659732
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
261.81
ų
Cell a
3.6041
Å
Cell b
7.7514
Å
Cell c
9.3756
Å
α angle
91.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Al2Hg5
Tm
4.00 · 36.4%
Al
2.00 · 18.2%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.3448
eV/atom
Corrected total energy
-30.9741
eV
Raw total energy
-30.9741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
6.3353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

TmAlHg Tm3Hg4 Tm3Hg5

Computed at

2023-06-21 09:38:03.966468

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: agm005659732).

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 agm005659732
data_agm005659732
_cell_length_a     3.60410
_cell_length_b     7.75138
_cell_length_c     9.37557
_cell_angle_alpha  91.70387
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.80700
_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 0.74437 0.58621 1.00000
  Tm2 Tm 0.50000 0.19734 0.87089 1.00000
  Tm3 Tm 0.50000 0.25563 0.41379 1.00000
  Tm4 Tm 0.50000 0.80266 0.12911 1.00000
  Al1 Al 0.00000 0.06634 0.62687 1.00000
  Al2 Al 0.00000 0.93366 0.37313 1.00000
  Hg1 Hg 0.00000 0.57153 0.33153 1.00000
  Hg2 Hg 0.00000 0.14328 0.14061 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.85672 0.85939 1.00000
  Hg5 Hg 0.00000 0.42847 0.66847 1.00000
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