Navigation

HEAS Data Platform · Materials Science Database

Tm3AgHg6

Alexandria ALEX

Alex-ID: agm006014012 · Space group: Cm (#8)

Basic Information

Formula
Tm3AgHg6
Alex-ID
agm006014012
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
249.28
ų
Cell a
5.8924
Å
Cell b
7.1342
Å
Cell c
7.1341
Å
α angle
111.06
°
β angle
104.91
°
γ angle
104.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3AgHg6
Tm
3.00 · 30.0%
Ag
1.00 · 10.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.1524
eV/atom
Corrected total energy
-19.9556
eV
Raw total energy
-19.9556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
5.5089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_274_spg160

Decomposition

TmHg3 Tm3Hg5 TmAgHg2

Computed at

2023-09-07 01:58:17

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: agm006014012).

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 agm006014012
data_agm006014012
_cell_length_a     5.89242
_cell_length_b     7.13420
_cell_length_c     7.13413
_cell_angle_alpha  111.06085
_cell_angle_beta   104.90939
_cell_angle_gamma  104.90935
_cell_volume       249.27769
_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 0.01999 0.50791 0.00354 1.00000
  Tm2 Tm 0.01999 0.00355 0.50791 1.00000
  Tm3 Tm 0.53500 0.51607 0.51606 1.00000
  Ag1 Ag 0.98421 0.96324 0.96325 1.00000
  Hg1 Hg 0.59832 0.02511 0.70158 1.00000
  Hg2 Hg 0.59831 0.70157 0.02511 1.00000
  Hg3 Hg 0.42132 0.01042 0.28809 1.00000
  Hg4 Hg 0.42131 0.28808 0.01041 1.00000
  Hg5 Hg 0.14835 0.68745 0.68745 1.00000
  Hg6 Hg 0.91420 0.29660 0.29660 1.00000
Get direct link