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Ti2H4Se

Alexandria ALEX

Alex-ID: agm003457679 · Space group: Fdd2 (#43)

Basic Information

Formula
Ti2H4Se
Alex-ID
agm003457679
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
152.90
ų
Cell a
5.5120
Å
Cell b
5.5129
Å
Cell c
6.5735
Å
α angle
118.63
°
β angle
118.63
°
γ angle
81.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2H4Se
Ti
4.00 · 28.6%
H
8.00 · 57.1%
Se
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2232
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-70.2292
eV
Raw total energy
-70.2292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
3.8750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1212_spg9

Decomposition

Ti(HSe)2 TiH2

Computed at

2022-02-17 17:13:38.550260

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: agm003457679).

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 agm003457679
data_agm003457679
_cell_length_a     5.51200
_cell_length_b     5.51291
_cell_length_c     6.57349
_cell_angle_alpha  118.63406
_cell_angle_beta   118.63455
_cell_angle_gamma  81.78149
_cell_volume       152.89936
_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 0.67351 0.30577 0.78409 1.00000
  Ti2 Ti 0.52159 0.88924 0.21586 1.00000
  Ti3 Ti 0.55565 0.42335 0.28413 1.00000
  Ti4 Ti 0.13942 0.27163 0.71591 1.00000
  H1 H 0.80543 0.14668 0.29360 1.00000
  H2 H 0.28803 0.56248 0.05507 1.00000
  H3 H 0.85293 0.51167 0.70585 1.00000
  H4 H 0.81248 0.03833 0.55503 1.00000
  H5 H 0.48295 0.25736 0.44491 1.00000
  H6 H 0.50748 0.23329 0.94499 1.00000
  H7 H 0.39703 0.55578 0.79409 1.00000
  H8 H 0.76186 0.60305 0.20644 1.00000
  Se1 Se 0.35089 0.85076 0.50013 1.00000
  Se2 Se 0.10075 0.10062 0.99988 1.00000
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