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Ti7AsH5

Alexandria ALEX

Alex-ID: agm003679079 · Space group: Imm2 (#44)

Basic Information

Formula
Ti7AsH5
Alex-ID
agm003679079
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
144.86
ų
Cell a
4.5140
Å
Cell b
6.1085
Å
Cell c
6.1085
Å
α angle
77.67
°
β angle
68.32
°
γ angle
68.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7AsH5
Ti
7.00 · 53.8%
As
1.00 · 7.7%
H
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2653
eV/atom
Formation energy
-0.2767
eV/atom
Corrected total energy
-79.7103
eV
Raw total energy
-79.7103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
9.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

Ti3As Ti TiH2

Computed at

2022-04-10 06:38:18.292691

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: agm003679079).

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 agm003679079
data_agm003679079
_cell_length_a     4.51400
_cell_length_b     6.10851
_cell_length_c     6.10851
_cell_angle_alpha  77.67071
_cell_angle_beta   68.31616
_cell_angle_gamma  68.31616
_cell_volume       144.86109
_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 0.63154 0.36846 0.36846 1.00000
  Ti2 Ti 0.28903 0.71097 0.71097 1.00000
  Ti3 Ti 0.93314 0.38929 0.74443 1.00000
  Ti4 Ti 0.93314 0.74443 0.38929 1.00000
  Ti5 Ti 0.27782 0.22218 0.22218 1.00000
  Ti6 Ti 0.59327 0.73816 0.07531 1.00000
  Ti7 Ti 0.59327 0.07531 0.73816 1.00000
  As1 As 0.97743 0.02257 0.02257 1.00000
  H1 H 0.49363 0.02109 0.47893 1.00000
  H2 H 0.00635 0.02109 0.47893 1.00000
  H3 H 0.49363 0.47893 0.02109 1.00000
  H4 H 0.00635 0.47893 0.02109 1.00000
  H5 H 0.77140 0.72860 0.72860 1.00000
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