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Ti2InHg

Alexandria ALEX

Alex-ID: agm005604287 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ti2InHg
Alex-ID
agm005604287
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
151.28
ų
Cell a
3.0343
Å
Cell b
8.4595
Å
Cell c
5.8938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2InHg
Ti
4.00 · 50.0%
In
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.0577
eV/atom
Corrected total energy
-38.3024
eV
Raw total energy
-38.3024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.1785
Total magnetisation
0.1723
μB

Additional Information

Prototype ID

ABC2_979_spg47

Decomposition

Ti2In Hg

Computed at

2023-07-13 16:37:16.182023

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: agm005604287).

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 agm005604287
data_agm005604287
_cell_length_a     3.03428
_cell_length_b     8.45953
_cell_length_c     5.89379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.28497
_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
  Ti1 Ti 0.50000 0.00000 0.24863 1.00000
  Ti2 Ti 0.50000 1.00000 0.75137 1.00000
  Ti3 Ti 0.50000 0.50000 0.75137 1.00000
  Ti4 Ti 0.50000 0.50000 0.24863 1.00000
  In1 In 0.00000 0.25000 0.49998 1.00000
  In2 In 0.00000 0.75000 0.50002 1.00000
  Hg1 Hg 0.00000 0.25000 0.99998 1.00000
  Hg2 Hg 0.00000 0.75000 0.00002 1.00000
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