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Ti3(CuHg)2

Alexandria ALEX

Alex-ID: agm009355583 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(CuHg)2
Alex-ID
agm009355583
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.07
ų
Cell a
5.7402
Å
Cell b
5.7402
Å
Cell c
7.2207
Å
α angle
76.55
°
β angle
76.55
°
γ angle
30.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(CuHg)2
Ti
3.00 · 42.9%
Cu
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
0.0471
eV/atom
Corrected total energy
-32.3968
eV
Raw total energy
-32.3968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
6.7996
Total magnetisation
0.6405
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

TiCu Hg Ti3Hg

Computed at

2024-07-20 01:28:36.375468

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: agm009355583).

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 agm009355583
data_agm009355583
_cell_length_a     5.74020
_cell_length_b     5.74020
_cell_length_c     7.22065
_cell_angle_alpha  76.55346
_cell_angle_beta   76.55346
_cell_angle_gamma  30.46567
_cell_volume       117.07480
_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 0.50000 0.50000 1.00000
  Ti2 Ti 0.34722 0.34722 0.89084 1.00000
  Ti3 Ti 0.65278 0.65278 0.10916 1.00000
  Cu1 Cu 0.20578 0.20578 0.38505 1.00000
  Cu2 Cu 0.79422 0.79422 0.61495 1.00000
  Hg1 Hg 0.09000 0.09000 0.79318 1.00000
  Hg2 Hg 0.91000 0.91000 0.20682 1.00000
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