Navigation

HEAS Data Platform · Materials Science Database

SrAcAlIr

Alexandria ALEX

Alex-ID: agm005190011 · Space group: R3m (#160)

Basic Information

Formula
SrAcAlIr
Alex-ID
agm005190011
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
134.57
ų
Cell a
4.3535
Å
Cell b
4.3535
Å
Cell c
8.5717
Å
α angle
90.08
°
β angle
104.64
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAcAlIr
Sr
1.00 · 25.0%
Ac
1.00 · 25.0%
Al
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.4980
eV/atom
Corrected total energy
-20.3963
eV
Raw total energy
-20.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_431_spg160

Decomposition

Ac(AlIr)2 Ac2Ir AcAl2Ir Sr

Computed at

2022-07-10 09:05:16.583452

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: agm005190011).

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 agm005190011
data_agm005190011
_cell_length_a     4.35349
_cell_length_b     4.35349
_cell_length_c     8.57175
_cell_angle_alpha  90.08002
_cell_angle_beta   104.63917
_cell_angle_gamma  119.97608
_cell_volume       134.56998
_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 0.34892 0.03975 0.38866 1.00000
  Ac1 Ac 0.00640 0.86737 0.87377 1.00000
  Al1 Al 0.51172 0.62043 0.13216 1.00000
  Ir1 Ir 0.82508 0.27687 0.10194 1.00000
Get direct link