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Sr3As2H

Alexandria ALEX

Alex-ID: agm005754078 · Space group: Immm (#71)

Basic Information

Formula
Sr3As2H
Alex-ID
agm005754078
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
171.31
ų
Cell a
3.9556
Å
Cell b
5.0242
Å
Cell c
9.1937
Å
α angle
105.86
°
β angle
102.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3As2H
Sr
3.00 · 50.0%
As
2.00 · 33.3%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.9028
eV/atom
Corrected total energy
-23.0240
eV
Raw total energy
-23.0240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Sr5As4 SrH2

Computed at

2023-07-10 01:21:36.021864

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: agm005754078).

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 agm005754078
data_agm005754078
_cell_length_a     3.95556
_cell_length_b     5.02423
_cell_length_c     9.19371
_cell_angle_alpha  105.85735
_cell_angle_beta   102.42275
_cell_angle_gamma  90.00000
_cell_volume       171.30797
_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 0.50000 0.00000 1.00000
  Sr2 Sr 0.83342 0.83342 0.66684 1.00000
  Sr3 Sr 0.16658 0.16658 0.33316 1.00000
  As1 As 0.64778 0.64778 0.29556 1.00000
  As2 As 0.35222 0.35222 0.70444 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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