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Ti3Tc2H9

Alexandria ALEX

Alex-ID: agm006190842 · Space group: P1 (#1)

Basic Information

Formula
Ti3Tc2H9
Alex-ID
agm006190842
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.32
ų
Cell a
4.7001
Å
Cell b
4.7243
Å
Cell c
5.3437
Å
α angle
94.35
°
β angle
83.49
°
γ angle
115.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Tc2H9
Tc
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1794
eV/atom
Formation energy
-0.2314
eV/atom
Corrected total energy
-76.8146
eV
Raw total energy
-76.8146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

Tc4H3 H2 TiH2

Computed at

2024-02-02 12:33:22

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: agm006190842).

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 agm006190842
data_agm006190842
_cell_length_a     4.70009
_cell_length_b     4.72432
_cell_length_c     5.34371
_cell_angle_alpha  94.35083
_cell_angle_beta   83.49445
_cell_angle_gamma  115.54275
_cell_volume       106.32080
_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
  Tc1 Tc 0.37417 0.57582 0.75795 1.00000
  Tc2 Tc 0.61508 0.36865 0.21627 1.00000
  Ti1 Ti 0.27700 0.71365 0.30388 1.00000
  Ti2 Ti 0.01043 0.98222 0.98950 1.00000
  Ti3 Ti 0.71353 0.25707 0.68451 1.00000
  H1 H 0.88972 0.74722 0.31766 1.00000
  H2 H 0.71625 0.09284 0.33543 1.00000
  H3 H 0.46634 0.03547 0.01030 1.00000
  H4 H 0.26904 0.86775 0.66079 1.00000
  H5 H 0.76668 0.87051 0.69585 1.00000
  H6 H 0.21522 0.14426 0.31479 1.00000
  H7 H 0.10783 0.20256 0.67204 1.00000
  H8 H 0.00479 0.47760 0.99161 1.00000
  H9 H 0.57392 0.66438 0.04941 1.00000
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