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SrAsAu

Alexandria ALEX

Alex-ID: agm002199010 · Space group: I4_1md (#109)

Alexandria Database API

Basic Information

Formula
SrAsAu
Alex-ID
agm002199010
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
154.59
ų
Cell a
4.4475
Å
Cell b
4.4475
Å
Cell c
8.4258
Å
α angle
105.32
°
β angle
105.32
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAsAu
Sr
2.00 · 33.3%
As
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.8710
eV/atom
Corrected total energy
-24.4588
eV
Raw total energy
-24.4588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
0.7503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

SrAsAu

Computed at

2018-06-26 21:43:34

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: agm002199010).

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 agm002199010
data_agm002199010
_cell_length_a     4.44751
_cell_length_b     4.44753
_cell_length_c     8.42578
_cell_angle_alpha  105.31988
_cell_angle_beta   105.32082
_cell_angle_gamma  90.00923
_cell_volume       154.59157
_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 0.33181 0.83195 0.66389 1.00000
  Sr2 Sr 0.58195 0.58181 0.16390 1.00000
  As1 As 0.74866 0.24884 0.49723 1.00000
  As2 As 0.99883 0.99865 0.99723 1.00000
  Au1 Au 0.16520 0.16535 0.33070 1.00000
  Au2 Au 0.91537 0.41521 0.83070 1.00000
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