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SrAcAu4

Alexandria ALEX

Alex-ID: agm003741997 · Space group: C2/m (#12)

Basic Information

Formula
SrAcAu4
Alex-ID
agm003741997
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.87
ų
Cell a
4.1567
Å
Cell b
4.1567
Å
Cell c
9.3818
Å
α angle
96.69
°
β angle
96.69
°
γ angle
88.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAcAu4
Sr
1.00 · 16.7%
Ac
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-0.6845
eV/atom
Corrected total energy
-23.0142
eV
Raw total energy
-23.0142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1305_spg12

Decomposition

SrAcAu4

Computed at

2022-04-19 03:39:03.904863

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: agm003741997).

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 agm003741997
data_agm003741997
_cell_length_a     4.15672
_cell_length_b     4.15669
_cell_length_c     9.38180
_cell_angle_alpha  96.68807
_cell_angle_beta   96.68711
_cell_angle_gamma  88.00543
_cell_volume       159.86509
_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 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.53884 0.53886 0.15556 1.00000
  Au2 Au 0.46116 0.46114 0.84444 1.00000
  Au3 Au 0.03450 0.03446 0.66057 1.00000
  Au4 Au 0.96550 0.96554 0.33943 1.00000
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