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Tm3Sn3Hg

Alexandria ALEX

Alex-ID: agm003546641 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Tm3Sn3Hg
Alex-ID
agm003546641
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
436.90
ų
Cell a
6.0784
Å
Cell b
9.1102
Å
Cell c
9.1102
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sn3Hg
Tm
6.00 · 42.9%
Sn
6.00 · 42.9%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2846
eV/atom
Formation energy
-0.2946
eV/atom
Corrected total energy
-55.6919
eV
Raw total energy
-55.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_30_spg176

Decomposition

Tm11Sn10 TmSnHg TmSn2

Computed at

2022-04-04 09:31:57.928306

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: agm003546641).

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 agm003546641
data_agm003546641
_cell_length_a     6.07843
_cell_length_b     9.11020
_cell_length_c     9.11020
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.89592
_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 0.75000 0.67329 0.63654 1.00000
  Tm2 Tm 0.75000 0.36346 0.03675 1.00000
  Tm3 Tm 0.75000 0.96325 0.32671 1.00000
  Tm4 Tm 0.25000 0.32671 0.36346 1.00000
  Tm5 Tm 0.25000 0.63654 0.96325 1.00000
  Tm6 Tm 0.25000 0.03675 0.67329 1.00000
  Sn1 Sn 0.25000 0.69710 0.66601 1.00000
  Sn2 Sn 0.25000 0.33399 0.03109 1.00000
  Sn3 Sn 0.25000 0.96891 0.30290 1.00000
  Sn4 Sn 0.75000 0.30290 0.33399 1.00000
  Sn5 Sn 0.75000 0.66601 0.96891 1.00000
  Sn6 Sn 0.75000 0.03109 0.69710 1.00000
  Hg1 Hg 0.25000 0.66667 0.33333 1.00000
  Hg2 Hg 0.75000 0.33333 0.66667 1.00000
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