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Sr(Y2H)4

Alexandria ALEX

Alex-ID: agm098121998 · Space group: Pm (#6)

Basic Information

Formula
Sr(Y2H)4
Alex-ID
agm098121998
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
308.57
ų
Cell a
3.5620
Å
Cell b
9.9941
Å
Cell c
9.8563
Å
α angle
118.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Y2H)4
Sr
1.00 · 7.7%
Y
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-69.4516
eV
Raw total energy
-69.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.2774
Total magnetisation
1.1457
μB

Additional Information

Prototype ID

AB4C8_353_spg12

Decomposition

YH2 Sr Y

Computed at

2025-06-16 00:28:23

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: agm098121998).

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 agm098121998
data_agm098121998
_cell_length_a     3.56199
_cell_length_b     9.99410
_cell_length_c     9.85629
_cell_angle_alpha  118.42727
_cell_angle_beta   90.00073
_cell_angle_gamma  89.99789
_cell_volume       308.56575
_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 0.73019 0.02311 0.04531 1.00000
  Y1 Y 0.23042 0.00538 0.38009 1.00000
  Y2 Y 0.23098 0.38294 0.07580 1.00000
  Y3 Y 0.23122 0.35130 0.72049 1.00000
  Y4 Y 0.23069 0.69196 0.69146 1.00000
  Y5 Y 0.73094 0.36441 0.41195 1.00000
  Y6 Y 0.73070 0.68969 0.37720 1.00000
  Y7 Y 0.73122 0.65560 0.01605 1.00000
  Y8 Y 0.73047 0.01883 0.70173 1.00000
  H1 H 0.23044 0.95693 0.82244 1.00000
  H2 H 0.73148 0.39735 0.90697 1.00000
  H3 H 0.23082 0.53085 0.39745 1.00000
  H4 H 0.73042 0.93164 0.45306 1.00000
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