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Tm3In3Hg2

Alexandria ALEX

Alex-ID: agm009288178 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tm3In3Hg2
Alex-ID
agm009288178
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.15
ų
Cell a
9.4748
Å
Cell b
9.4748
Å
Cell c
9.4748
Å
α angle
151.82
°
β angle
150.37
°
γ angle
41.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3In3Hg2
Tm
3.00 · 37.5%
In
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.3318
eV/atom
Corrected total energy
-25.0999
eV
Raw total energy
-25.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
4.6823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

TmIn3 TmHg

Computed at

2024-05-09 23:09:06.282939

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: agm009288178).

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 agm009288178
data_agm009288178
_cell_length_a     9.47485
_cell_length_b     9.47485
_cell_length_c     9.47485
_cell_angle_alpha  151.81618
_cell_angle_beta   150.37491
_cell_angle_gamma  41.34761
_cell_volume       198.14708
_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 0.13840 0.13840 0.00000 1.00000
  Tm2 Tm 0.86160 0.86160 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  In1 In 0.62655 0.62655 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.37345 0.37345 0.00000 1.00000
  Hg1 Hg 0.74732 0.24732 0.50000 1.00000
  Hg2 Hg 0.25268 0.75268 0.50000 1.00000
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