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Tm2In3Hg

Alexandria ALEX

Alex-ID: agm003413699 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2In3Hg
Alex-ID
agm003413699
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
295.18
ų
Cell a
6.0428
Å
Cell b
6.0428
Å
Cell c
9.9396
Å
α angle
114.15
°
β angle
114.15
°
γ angle
69.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2In3Hg
Tm
4.00 · 33.3%
In
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.3249
eV/atom
Corrected total energy
-39.1246
eV
Raw total energy
-39.1246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
7.2636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

TmIn3 TmHg

Computed at

2022-02-13 09:36:10.328596

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: agm003413699).

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 agm003413699
data_agm003413699
_cell_length_a     6.04282
_cell_length_b     6.04282
_cell_length_c     9.93958
_cell_angle_alpha  114.14898
_cell_angle_beta   114.14898
_cell_angle_gamma  69.76577
_cell_volume       295.17740
_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 0.75000 0.25000 0.50000 1.00000
  Tm2 Tm 0.74857 0.25143 0.00000 1.00000
  Tm3 Tm 0.25000 0.75000 0.50000 1.00000
  Tm4 Tm 0.25143 0.74857 0.00000 1.00000
  In1 In 0.83271 0.83271 0.16749 1.00000
  In2 In 0.66522 0.66522 0.83251 1.00000
  In3 In 0.16729 0.16729 0.83251 1.00000
  In4 In 0.33478 0.33478 0.16749 1.00000
  In5 In 0.16808 0.16808 0.33615 1.00000
  In6 In 0.83192 0.83192 0.66385 1.00000
  Hg1 Hg 0.66674 0.66674 0.33348 1.00000
  Hg2 Hg 0.33326 0.33326 0.66652 1.00000
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