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SrAs

Alexandria ALEX

Alex-ID: agm005456062 · Space group: Cm (#8)

Basic Information

Formula
SrAs
Alex-ID
agm005456062
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
181.86
ų
Cell a
8.2219
Å
Cell b
8.2219
Å
Cell c
8.7691
Å
α angle
41.84
°
β angle
41.84
°
γ angle
28.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAs
Sr
3.00 · 50.0%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.9563
eV/atom
Corrected total energy
-24.7548
eV
Raw total energy
-24.7548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1555_spg8

Decomposition

SrAs

Computed at

2023-03-18 06:34:10.796321

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: agm005456062).

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 agm005456062
data_agm005456062
_cell_length_a     8.22190
_cell_length_b     8.22190
_cell_length_c     8.76914
_cell_angle_alpha  41.83801
_cell_angle_beta   41.83801
_cell_angle_gamma  28.68015
_cell_volume       181.86351
_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 0.07996 0.07996 0.85054 1.00000
  Sr2 Sr 0.90701 0.90701 0.56663 1.00000
  Sr3 Sr 0.74767 0.74767 0.21848 1.00000
  As1 As 0.59662 0.59662 0.10567 1.00000
  As2 As 0.46559 0.46559 0.75851 1.00000
  As3 As 0.36981 0.36981 0.33351 1.00000
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