Navigation

HEAS Data Platform · Materials Science Database

Tm12Ag2Hg5

Alexandria ALEX

Alex-ID: agm003370461 · Space group: C2/m (#12)

Basic Information

Formula
Tm12Ag2Hg5
Alex-ID
agm003370461
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
528.68
ų
Cell a
8.4935
Å
Cell b
8.1599
Å
Cell c
8.9658
Å
α angle
94.16
°
β angle
90.00
°
γ angle
121.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Ag2Hg5
Tm
12.00 · 63.2%
Ag
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.2170
eV/atom
Formation energy
-0.1271
eV/atom
Corrected total energy
-63.5809
eV
Raw total energy
-63.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
15.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Tm2Hg TmAg

Computed at

2022-02-06 10:55:25.991095

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: agm003370461).

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 agm003370461
data_agm003370461
_cell_length_a     8.49347
_cell_length_b     8.15987
_cell_length_c     8.96584
_cell_angle_alpha  94.15699
_cell_angle_beta   90.00000
_cell_angle_gamma  121.36188
_cell_volume       528.68187
_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 0.92469 0.84938 0.15889 1.00000
  Tm2 Tm 0.02164 0.62823 0.82426 1.00000
  Tm3 Tm 0.60659 0.62823 0.82426 1.00000
  Tm4 Tm 0.16280 0.74857 0.44745 1.00000
  Tm5 Tm 0.58577 0.74857 0.44745 1.00000
  Tm6 Tm 0.47587 0.95175 0.75676 1.00000
  Tm7 Tm 0.52413 0.04825 0.24324 1.00000
  Tm8 Tm 0.83720 0.25143 0.55255 1.00000
  Tm9 Tm 0.41423 0.25143 0.55255 1.00000
  Tm10 Tm 0.97836 0.37177 0.17574 1.00000
  Tm11 Tm 0.39341 0.37177 0.17574 1.00000
  Tm12 Tm 0.07531 0.15062 0.84111 1.00000
  Ag1 Ag 0.73269 0.00000 0.00000 1.00000
  Ag2 Ag 0.26731 1.00000 1.00000 1.00000
  Hg1 Hg 0.25085 0.50170 0.62753 1.00000
  Hg2 Hg 0.33265 0.66529 0.04866 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.66735 0.33471 0.95134 1.00000
  Hg5 Hg 0.74915 0.49830 0.37247 1.00000
Get direct link