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Ti2Nb3Hg

Alexandria ALEX

Alex-ID: agm005806629 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb3Hg
Alex-ID
agm005806629
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.88
ų
Cell a
4.7703
Å
Cell b
7.4219
Å
Cell c
8.1266
Å
α angle
124.00
°
β angle
90.00
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb3Hg
Ti
4.00 · 33.3%
Nb
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.1010
eV/atom
Corrected total energy
-91.5080
eV
Raw total energy
-91.5080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.1767
Total magnetisation
0.7025
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

TiNb17 Ti2Nb2Hg Hg

Computed at

2023-08-25 07:01:47.966072

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: agm005806629).

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 agm005806629
data_agm005806629
_cell_length_a     4.77033
_cell_length_b     7.42191
_cell_length_c     8.12664
_cell_angle_alpha  124.00226
_cell_angle_beta   90.00005
_cell_angle_gamma  108.74571
_cell_volume       219.87563
_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 0.53501 0.07002 0.85435 1.00000
  Ti2 Ti 0.46499 0.92998 0.14565 1.00000
  Ti3 Ti 0.79141 0.58281 0.13458 1.00000
  Ti4 Ti 0.20859 0.41719 0.86542 1.00000
  Nb1 Nb 0.28861 0.57723 0.61570 1.00000
  Nb2 Nb 0.95181 0.90362 0.60838 1.00000
  Nb3 Nb 0.62178 0.24356 0.62257 1.00000
  Nb4 Nb 0.37822 0.75644 0.37743 1.00000
  Nb5 Nb 0.04819 0.09638 0.39162 1.00000
  Nb6 Nb 0.71139 0.42277 0.38430 1.00000
  Hg1 Hg 0.87408 0.74815 0.88730 1.00000
  Hg2 Hg 0.12592 0.25185 0.11270 1.00000
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