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Sr5(AsH)2

Alexandria ALEX

Alex-ID: agm006500293 · Space group: Ima2 (#46)

Basic Information

Formula
Sr5(AsH)2
Alex-ID
agm006500293
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
505.48
ų
Cell a
11.6446
Å
Cell b
11.6446
Å
Cell c
11.6446
Å
α angle
145.92
°
β angle
144.97
°
γ angle
49.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(AsH)2
Sr
10.00 · 55.6%
As
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.7717
eV/atom
Corrected total energy
-62.3434
eV
Raw total energy
-62.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0488
eV
DOS at Fermi level
4.7903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_144_spg8

Decomposition

Sr5As3H Sr SrH2

Computed at

2024-02-26 17:51:41

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: agm006500293).

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 agm006500293
data_agm006500293
_cell_length_a     11.64456
_cell_length_b     11.64456
_cell_length_c     11.64456
_cell_angle_alpha  145.92170
_cell_angle_beta   144.96853
_cell_angle_gamma  49.67598
_cell_volume       505.47597
_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 0.74174 0.27752 0.03421 1.00000
  Sr2 Sr 0.25826 0.29247 0.53578 1.00000
  Sr3 Sr 0.74331 0.77752 0.53578 1.00000
  Sr4 Sr 0.25669 0.79247 0.03421 1.00000
  Sr5 Sr 0.70591 0.17264 0.57523 1.00000
  Sr6 Sr 0.29409 0.86931 0.46673 1.00000
  Sr7 Sr 0.09742 0.67264 0.46673 1.00000
  Sr8 Sr 0.90258 0.36931 0.57523 1.00000
  Sr9 Sr 0.70656 0.79239 0.99896 1.00000
  Sr10 Sr 0.29344 0.29239 0.08583 1.00000
  As1 As 0.61129 0.63810 0.04729 1.00000
  As2 As 0.38871 0.43600 0.02681 1.00000
  As3 As 0.09082 0.13810 0.02681 1.00000
  As4 As 0.90918 0.93600 0.04729 1.00000
  H1 H 0.50000 0.03422 0.53422 1.00000
  H2 H 0.00000 0.53422 0.53422 1.00000
  H3 H 0.62014 0.15134 0.27149 1.00000
  H4 H 0.37986 0.65134 0.53120 1.00000
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