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Tm2InHg3

Alexandria ALEX

Alex-ID: agm003413698 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2InHg3
Alex-ID
agm003413698
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
288.61
ų
Cell a
6.0251
Å
Cell b
6.0251
Å
Cell c
9.1740
Å
α angle
102.17
°
β angle
102.17
°
γ angle
110.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2InHg3
Tm
4.00 · 33.3%
In
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.3173
eV/atom
Corrected total energy
-29.3988
eV
Raw total energy
-29.3988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
6.9008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

TmHg3 Tm3Hg5 TmIn3

Computed at

2022-02-13 10:01:41.909674

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: agm003413698).

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 agm003413698
data_agm003413698
_cell_length_a     6.02505
_cell_length_b     6.02505
_cell_length_c     9.17397
_cell_angle_alpha  102.16563
_cell_angle_beta   102.16563
_cell_angle_gamma  110.99238
_cell_volume       288.60533
_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 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75325 0.75325 1.00000 1.00000
  Tm3 Tm 0.75000 0.25000 0.50000 1.00000
  Tm4 Tm 0.24675 0.24675 0.00000 1.00000
  In1 In 0.66729 0.66729 0.33459 1.00000
  In2 In 0.33271 0.33271 0.66541 1.00000
  Hg1 Hg 0.33534 0.83171 0.16705 1.00000
  Hg2 Hg 0.16829 0.66466 0.83295 1.00000
  Hg3 Hg 0.66466 0.16829 0.83295 1.00000
  Hg4 Hg 0.83171 0.33534 0.16705 1.00000
  Hg5 Hg 0.16608 0.16608 0.33215 1.00000
  Hg6 Hg 0.83392 0.83392 0.66785 1.00000
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