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SrAcAl4

Alexandria ALEX

Alex-ID: agm047447319 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
SrAcAl4
Alex-ID
agm047447319
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
167.72
ų
Cell a
4.5277
Å
Cell b
4.5277
Å
Cell c
9.4468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAcAl4
Sr
1.00 · 16.7%
Ac
1.00 · 16.7%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-22.6358
eV
Raw total energy
-22.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

Ac3Al8 Sr5Al9 AcAl2

Computed at

2025-04-16 12:14:26

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: agm047447319).

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 agm047447319
data_agm047447319
_cell_length_a     4.52771
_cell_length_b     4.52771
_cell_length_c     9.44677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.71508
_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 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.75698 1.00000
  Al2 Al 0.33333 0.66667 0.24302 1.00000
  Al3 Al 0.66667 0.33333 0.24302 1.00000
  Al4 Al 0.33333 0.66667 0.75698 1.00000
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