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Ti5(AsH)2

Alexandria ALEX

Alex-ID: agm003316633 · Space group: C2/m (#12)

Basic Information

Formula
Ti5(AsH)2
Alex-ID
agm003316633
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.03
ų
Cell a
3.2765
Å
Cell b
4.9746
Å
Cell c
7.6707
Å
α angle
88.83
°
β angle
90.00
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(AsH)2
Ti
5.00 · 55.6%
As
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.5802
eV/atom
Corrected total energy
-60.4750
eV
Raw total energy
-60.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
6.8934
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B2C5_312_spg12

Decomposition

Ti2As TiH2

Computed at

2022-01-19 22:11:37.786520

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: agm003316633).

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 agm003316633
data_agm003316633
_cell_length_a     3.27652
_cell_length_b     4.97463
_cell_length_c     7.67073
_cell_angle_alpha  88.82910
_cell_angle_beta   90.00000
_cell_angle_gamma  109.22769
_cell_volume       118.02680
_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 0.26848 0.53695 0.17557 1.00000
  Ti2 Ti 0.73152 0.46305 0.82443 1.00000
  Ti3 Ti 0.13553 0.27107 0.55165 1.00000
  Ti4 Ti 0.86447 0.72893 0.44835 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  As1 As 0.45057 0.90115 0.72361 1.00000
  As2 As 0.54943 0.09885 0.27639 1.00000
  H1 H 0.19180 0.38361 0.94817 1.00000
  H2 H 0.80820 0.61639 0.05183 1.00000
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