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SrTaH6

Alexandria ALEX

Alex-ID: agm076184085 · Space group: Pm (#6)

Basic Information

Formula
SrTaH6
Alex-ID
agm076184085
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
92.13
ų
Cell a
6.0984
Å
Cell b
6.5514
Å
Cell c
3.3063
Å
α angle
59.68
°
β angle
90.00
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTaH6
Sr
1.00 · 12.5%
Ta
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.3157
eV/atom
Corrected total energy
-35.5061
eV
Raw total energy
-35.5061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
1.8408
Total magnetisation
0.0772
μB

Additional Information

Prototype ID

ABC6_1102_spg2

Decomposition

SrTaH6

Computed at

2025-06-26 12:46:10

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: agm076184085).

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 agm076184085
data_agm076184085
_cell_length_a     6.09838
_cell_length_b     6.55138
_cell_length_c     3.30634
_cell_angle_alpha  59.68236
_cell_angle_beta   89.99659
_cell_angle_gamma  59.41969
_cell_volume       92.12716
_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 0.41884 0.48806 0.13698 1.00000
  Ta1 Ta 0.08584 0.16105 0.96391 1.00000
  H1 H 0.75148 0.23280 0.89222 1.00000
  H2 H 0.30786 0.28368 0.84133 1.00000
  H3 H 0.90807 0.41731 0.20763 1.00000
  H4 H 0.08820 0.83871 0.28636 1.00000
  H5 H 0.26356 0.00333 0.62157 1.00000
  H6 H 0.42614 0.82506 0.30001 1.00000
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