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Ti5HgOs4

Alexandria ALEX

Alex-ID: agm006111300 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti5HgOs4
Alex-ID
agm006111300
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.01
ų
Cell a
3.0909
Å
Cell b
3.0909
Å
Cell c
16.3301
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5HgOs4
Ti
5.00 · 50.0%
Hg
1.00 · 10.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.5488
eV/atom
Corrected total energy
-90.2428
eV
Raw total energy
-90.2428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
4.9405
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

Ti3Os2 Hg TiOs

Computed at

2023-10-18 07:09:38

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: agm006111300).

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 agm006111300
data_agm006111300
_cell_length_a     3.09088
_cell_length_b     3.09088
_cell_length_c     16.33007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.01016
_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 0.12223 1.00000
  Ti2 Ti 0.50000 0.50000 0.31083 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.68917 1.00000
  Ti5 Ti 0.50000 0.50000 0.87777 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.21466 1.00000
  Os2 Os 0.00000 0.00000 0.40532 1.00000
  Os3 Os 0.00000 0.00000 0.59468 1.00000
  Os4 Os 0.00000 0.00000 0.78534 1.00000
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