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SrLiTaH7

Alexandria ALEX

Alex-ID: agm085116239 · Space group: Cmc2_1 (#36)

Basic Information

Formula
SrLiTaH7
Alex-ID
agm085116239
Elements
4
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
205.70
ų
Cell a
5.5643
Å
Cell b
5.6274
Å
Cell c
7.5549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiTaH7
Sr
2.00 · 10.0%
Li
2.00 · 10.0%
Ta
2.00 · 10.0%
H
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.3564
eV/atom
Corrected total energy
-83.3957
eV
Raw total energy
-83.3957
eV

Electronic Structure

Indirect band gap
0.0683
eV
Direct band gap
0.1216
eV
DOS at Fermi level
1.1552
Total magnetisation
1.9927
μB

Additional Information

Prototype ID

ABCD7_68_spg36

Decomposition

SrTaH6 LiH

Computed at

2025-02-26 17:28:14

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: agm085116239).

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 agm085116239
data_agm085116239
_cell_length_a     5.56434
_cell_length_b     5.62736
_cell_length_c     7.55494
_cell_angle_alpha  90.00402
_cell_angle_beta   89.99664
_cell_angle_gamma  119.59498
_cell_volume       205.70185
_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 0.43393 0.96783 0.02880 1.00000
  Sr2 Sr 0.46608 0.03216 0.52884 1.00000
  Li1 Li 0.75158 0.60312 0.16876 1.00000
  Li2 Li 0.14830 0.39692 0.66882 1.00000
  Ta1 Ta 0.86637 0.83254 0.78438 1.00000
  Ta2 Ta 0.03365 0.16746 0.28440 1.00000
  H1 H 0.94481 0.98962 0.52733 1.00000
  H2 H 0.32278 0.35899 0.43586 1.00000
  H3 H 0.95522 0.01039 0.02733 1.00000
  H4 H 0.96436 0.64108 0.93576 1.00000
  H5 H 0.57720 0.64097 0.93579 1.00000
  H6 H 0.35561 0.33898 0.15277 1.00000
  H7 H 0.93567 0.35889 0.43577 1.00000
  H8 H 0.01724 0.66135 0.65269 1.00000
  H9 H 0.78197 0.11719 0.78182 1.00000
  H10 H 0.11809 0.88284 0.28180 1.00000
  H11 H 0.66492 0.88279 0.28180 1.00000
  H12 H 0.23510 0.11718 0.78180 1.00000
  H13 H 0.88275 0.33867 0.15275 1.00000
  H14 H 0.54438 0.66102 0.65272 1.00000
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