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Tm2Ag2Hg

Alexandria ALEX

Alex-ID: agm003404530 · Space group: Immm (#71)

Basic Information

Formula
Tm2Ag2Hg
Alex-ID
agm003404530
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.18
ų
Cell a
4.8508
Å
Cell b
6.9355
Å
Cell c
7.8472
Å
α angle
102.79
°
β angle
108.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ag2Hg
Tm
4.00 · 40.0%
Ag
4.00 · 40.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
-0.1752
eV/atom
Corrected total energy
-31.7647
eV
Raw total energy
-31.7647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.9927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_890_spg71

Decomposition

TmAg2 TmHg

Computed at

2022-03-14 11:38:29.728593

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: agm003404530).

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 agm003404530
data_agm003404530
_cell_length_a     4.85076
_cell_length_b     6.93547
_cell_length_c     7.84717
_cell_angle_alpha  102.78794
_cell_angle_beta   108.00364
_cell_angle_gamma  90.00000
_cell_volume       244.17638
_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 0.17818 0.08893 0.35637 1.00000
  Tm2 Tm 0.17819 0.58893 0.35637 1.00000
  Tm3 Tm 0.82182 0.91107 0.64363 1.00000
  Tm4 Tm 0.82181 0.41107 0.64363 1.00000
  Ag1 Ag 0.38638 0.19327 0.77232 1.00000
  Ag2 Ag 0.61405 0.30673 0.22768 1.00000
  Ag3 Ag 0.61362 0.80673 0.22768 1.00000
  Ag4 Ag 0.38595 0.69327 0.77232 1.00000
  Hg1 Hg 0.99967 0.75000 0.00000 1.00000
  Hg2 Hg 0.00033 0.25000 1.00000 1.00000
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