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Sr4BiH2

Alexandria ALEX

Alex-ID: agm096212331 · Space group: Pm (#6)

Basic Information

Formula
Sr4BiH2
Alex-ID
agm096212331
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
225.75
ų
Cell a
4.3514
Å
Cell b
5.5738
Å
Cell c
9.3079
Å
α angle
90.19
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4BiH2
Sr
4.00 · 57.1%
Bi
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.4855
eV/atom
Corrected total energy
-20.5171
eV
Raw total energy
-20.5171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0933
eV
DOS at Fermi level
2.6221
Total magnetisation
0.8108
μB

Additional Information

Prototype ID

AB2C4_610_spg6

Decomposition

Sr2BiH Sr SrH2

Computed at

2025-04-10 19:26:50

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: agm096212331).

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 agm096212331
data_agm096212331
_cell_length_a     4.35142
_cell_length_b     5.57383
_cell_length_c     9.30788
_cell_angle_alpha  90.18958
_cell_angle_beta   90.00503
_cell_angle_gamma  90.00024
_cell_volume       225.75281
_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 0.07156 0.32424 0.18012 1.00000
  Sr2 Sr 0.07162 0.31786 0.60375 1.00000
  Sr3 Sr 0.57189 0.85336 0.35629 1.00000
  Sr4 Sr 0.07036 0.81558 0.90119 1.00000
  Bi1 Bi 0.57101 0.31043 0.89574 1.00000
  H1 H 0.07162 0.80813 0.17090 1.00000
  H2 H 0.07193 0.07040 0.39201 1.00000
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