Navigation

HEAS Data Platform · Materials Science Database

SrMg6TiH

Alexandria ALEX

Alex-ID: agm073033271 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrMg6TiH
Alex-ID
agm073033271
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
198.22
ų
Cell a
7.2449
Å
Cell b
7.2449
Å
Cell c
3.7764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg6TiH
Sr
1.00 · 11.1%
Mg
6.00 · 66.7%
Ti
1.00 · 11.1%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.0418
eV/atom
Corrected total energy
-22.0157
eV
Raw total energy
-22.0157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_513_spg1

Decomposition

Sr6Mg23 Sr2Mg17 Ti TiH2

Computed at

2024-10-29 01:38:24

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: agm073033271).

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 agm073033271
data_agm073033271
_cell_length_a     7.24488
_cell_length_b     7.24488
_cell_length_c     3.77638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.21546
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.72611 0.27389 0.00000 1.00000
  Mg2 Mg 0.27389 0.72611 0.00000 1.00000
  Mg3 Mg 0.27389 0.27389 0.00000 1.00000
  Mg4 Mg 0.72611 0.72611 0.00000 1.00000
  Mg5 Mg 0.50000 0.00000 0.50000 1.00000
  Mg6 Mg 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
Get direct link