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Sr6As2H

Alexandria ALEX

Alex-ID: agm073027827 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr6As2H
Alex-ID
agm073027827
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
278.63
ų
Cell a
7.3818
Å
Cell b
7.3818
Å
Cell c
5.9043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6As2H
Sr
6.00 · 66.7%
As
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3758
eV/atom
Formation energy
-0.3718
eV/atom
Corrected total energy
-26.0221
eV
Raw total energy
-26.0221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_312_spg164

Decomposition

Sr5As3H Sr SrH2

Computed at

2024-10-29 00:15:19

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: agm073027827).

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 agm073027827
data_agm073027827
_cell_length_a     7.38180
_cell_length_b     7.38180
_cell_length_c     5.90435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       278.62967
_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 0.17254 0.34507 0.74985 1.00000
  Sr2 Sr 0.82746 0.65493 0.25015 1.00000
  Sr3 Sr 0.65493 0.82746 0.74985 1.00000
  Sr4 Sr 0.34507 0.17254 0.25015 1.00000
  Sr5 Sr 0.17254 0.82746 0.74985 1.00000
  Sr6 Sr 0.82746 0.17254 0.25015 1.00000
  As1 As 0.33333 0.66667 0.24780 1.00000
  As2 As 0.66667 0.33333 0.75220 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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