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Rb(Sr2H)2

Alexandria ALEX

Alex-ID: agm096574322 · Space group: Pm (#6)

Basic Information

Formula
Rb(Sr2H)2
Alex-ID
agm096574322
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
280.17
ų
Cell a
4.1370
Å
Cell b
6.6484
Å
Cell c
10.7908
Å
α angle
109.27
°
β angle
89.93
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Sr2H)2
Rb
1.00 · 14.3%
Sr
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.1193
eV/atom
Corrected total energy
-15.0401
eV
Raw total energy
-15.0401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
5.9539
Total magnetisation
-0.0978
μB

Additional Information

Prototype ID

AB2C4_171_spg82

Decomposition

SrH2 Rb Sr

Computed at

2025-04-10 20:03:39

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: agm096574322).

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 agm096574322
data_agm096574322
_cell_length_a     4.13695
_cell_length_b     6.64844
_cell_length_c     10.79077
_cell_angle_alpha  109.26884
_cell_angle_beta   89.93224
_cell_angle_gamma  90.09550
_cell_volume       280.16577
_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
  Rb1 Rb 0.71609 0.18055 0.96199 1.00000
  Sr1 Sr 0.71600 0.36320 0.34265 1.00000
  Sr2 Sr 0.71094 0.99508 0.54711 1.00000
  Sr3 Sr 0.21455 0.82071 0.18501 1.00000
  Sr4 Sr 0.21346 0.54503 0.69874 1.00000
  H1 H 0.21567 0.20816 0.18163 1.00000
  H2 H 0.71328 0.38727 0.58288 1.00000
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