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Sr(BeH3)2

Alexandria ALEX

Alex-ID: agm005654201 · Space group: P-1 (#2)

Basic Information

Formula
Sr(BeH3)2
Alex-ID
agm005654201
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
89.05
ų
Cell a
4.4213
Å
Cell b
4.8999
Å
Cell c
5.2390
Å
α angle
53.60
°
β angle
77.11
°
γ angle
82.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(BeH3)2
Sr
1.00 · 11.1%
Be
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3592
eV/atom
Corrected total energy
-31.8131
eV
Raw total energy
-31.8131
eV

Electronic Structure

Indirect band gap
3.2587
eV
Direct band gap
3.7200
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1703_spg2

Decomposition

BeH2 SrBeH4

Computed at

2023-06-12 12:23:04.363778

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: agm005654201).

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 agm005654201
data_agm005654201
_cell_length_a     4.42133
_cell_length_b     4.89993
_cell_length_c     5.23903
_cell_angle_alpha  53.59812
_cell_angle_beta   77.11277
_cell_angle_gamma  82.40219
_cell_volume       89.05156
_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 0.00000 1.00000
  Be1 Be 0.61243 0.69420 0.77787 1.00000
  Be2 Be 0.38757 0.30580 0.22213 1.00000
  H1 H 0.30251 0.54531 0.89033 1.00000
  H2 H 0.59541 0.01329 0.72338 1.00000
  H3 H 0.83236 0.61813 0.59263 1.00000
  H4 H 0.69749 0.45469 0.10967 1.00000
  H5 H 0.40459 0.98671 0.27662 1.00000
  H6 H 0.16764 0.38187 0.40737 1.00000
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