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Tm3(Ag2Hg)2

Alexandria ALEX

Alex-ID: agm005686567 · Space group: C2/c (#15)

Basic Information

Formula
Tm3(Ag2Hg)2
Alex-ID
agm005686567
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
403.45
ų
Cell a
5.2566
Å
Cell b
8.9608
Å
Cell c
8.9608
Å
α angle
76.55
°
β angle
81.67
°
γ angle
81.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(Ag2Hg)2
Tm
6.00 · 33.3%
Ag
8.00 · 44.4%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.2665
eV/atom
Corrected total energy
-55.8793
eV
Raw total energy
-55.8793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
9.3083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Tm3Hg5 TmAg2 TmAgHg2

Computed at

2023-06-26 16:34:24.996697

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: agm005686567).

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 agm005686567
data_agm005686567
_cell_length_a     5.25656
_cell_length_b     8.96077
_cell_length_c     8.96077
_cell_angle_alpha  76.54871
_cell_angle_beta   81.67244
_cell_angle_gamma  81.67242
_cell_volume       403.45340
_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 0.07907 0.95663 0.71205 1.00000
  Tm2 Tm 0.42093 0.28795 0.04337 1.00000
  Tm3 Tm 0.92093 0.04337 0.28795 1.00000
  Tm4 Tm 0.57907 0.71205 0.95663 1.00000
  Tm5 Tm 0.25000 0.36923 0.63077 1.00000
  Tm6 Tm 0.75000 0.63077 0.36923 1.00000
  Ag1 Ag 0.52281 0.06376 0.82685 1.00000
  Ag2 Ag 0.97719 0.17315 0.93624 1.00000
  Ag3 Ag 0.47719 0.93624 0.17315 1.00000
  Ag4 Ag 0.02281 0.82685 0.06376 1.00000
  Ag5 Ag 0.63293 0.85498 0.59646 1.00000
  Ag6 Ag 0.86707 0.40354 0.14502 1.00000
  Ag7 Ag 0.36707 0.14502 0.40354 1.00000
  Ag8 Ag 0.13293 0.59646 0.85498 1.00000
  Hg1 Hg 0.19060 0.74084 0.48779 1.00000
  Hg2 Hg 0.30939 0.51221 0.25916 1.00000
  Hg3 Hg 0.80940 0.25916 0.51221 1.00000
  Hg4 Hg 0.69061 0.48779 0.74084 1.00000
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