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SrTiH6

Alexandria ALEX

Alex-ID: agm079383876 · Space group: Amm2 (#38)

Basic Information

Formula
SrTiH6
Alex-ID
agm079383876
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
71.92
ų
Cell a
4.7258
Å
Cell b
4.7432
Å
Cell c
3.2107
Å
α angle
89.99
°
β angle
89.99
°
γ angle
87.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTiH6
Sr
1.00 · 12.5%
Ti
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.3417
eV/atom
Corrected total energy
-31.7561
eV
Raw total energy
-31.7561
eV

Electronic Structure

Indirect band gap
1.4265
eV
Direct band gap
2.0690
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_21_spg12

Decomposition

SrH10 TiH2 SrH2

Computed at

2025-06-26 13:07:27

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: agm079383876).

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 agm079383876
data_agm079383876
_cell_length_a     4.72582
_cell_length_b     4.74319
_cell_length_c     3.21066
_cell_angle_alpha  89.99116
_cell_angle_beta   89.99069
_cell_angle_gamma  87.79390
_cell_volume       71.91509
_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
  Sr1 Sr 0.35884 0.23316 0.24998 1.00000
  Ti1 Ti 0.85609 0.73042 0.74996 1.00000
  H1 H 0.72208 0.59908 0.24990 1.00000
  H2 H 0.00524 0.37433 0.75009 1.00000
  H3 H 0.11699 0.71143 0.25015 1.00000
  H4 H 0.60223 0.47942 0.74981 1.00000
  H5 H 0.49954 0.88115 0.75005 1.00000
  H6 H 0.83900 0.99101 0.25006 1.00000
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