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Tm6TlHg5

Alexandria ALEX

Alex-ID: agm063134099 · Space group: Immm (#71)

Basic Information

Formula
Tm6TlHg5
Alex-ID
agm063134099
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.84
ų
Cell a
9.0361
Å
Cell b
9.0361
Å
Cell c
9.0361
Å
α angle
146.45
°
β angle
131.88
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6TlHg5
Tm
6.00 · 50.0%
Tl
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.4214
eV/atom
Corrected total energy
-36.0573
eV
Raw total energy
-36.0573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8099
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tm3Tl2Hg TmHg

Computed at

2024-12-24 00:29:18

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: agm063134099).

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 agm063134099
data_agm063134099
_cell_length_a     9.03607
_cell_length_b     9.03607
_cell_length_c     9.03607
_cell_angle_alpha  146.44883
_cell_angle_beta   131.87915
_cell_angle_gamma  59.93685
_cell_volume       300.84319
_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 0.91614 0.66856 0.24758 1.00000
  Tm2 Tm 0.42099 0.66856 0.75242 1.00000
  Tm3 Tm 0.74503 0.00000 0.74503 1.00000
  Tm4 Tm 0.25497 0.00000 0.25497 1.00000
  Tm5 Tm 0.57901 0.33144 0.24758 1.00000
  Tm6 Tm 0.08386 0.33144 0.75242 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.83417 0.83417 0.00000 1.00000
  Hg2 Hg 0.66687 0.16687 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.33313 0.83313 0.50000 1.00000
  Hg5 Hg 0.16583 0.16583 0.00000 1.00000
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