Navigation

HEAS Data Platform · Materials Science Database

Sr2Ac(AlZn)2

Alexandria ALEX

Alex-ID: agm023123782 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Ac(AlZn)2
Alex-ID
agm023123782
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.08
ų
Cell a
13.4861
Å
Cell b
13.4861
Å
Cell c
13.4861
Å
α angle
18.86
°
β angle
18.86
°
γ angle
18.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ac(AlZn)2
Sr
2.00 · 28.6%
Ac
1.00 · 14.3%
Al
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.2333
eV/atom
Corrected total energy
-19.1681
eV
Raw total energy
-19.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4424
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

SrZn AcAl2

Computed at

2025-04-17 14:06:10

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: agm023123782).

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 agm023123782
data_agm023123782
_cell_length_a     13.48608
_cell_length_b     13.48608
_cell_length_c     13.48608
_cell_angle_alpha  18.86467
_cell_angle_beta   18.86467
_cell_angle_gamma  18.86467
_cell_volume       224.07581
_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 0.88145 0.88145 0.88145 1.00000
  Sr2 Sr 0.11855 0.11855 0.11855 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.27277 0.27277 0.27277 1.00000
  Al2 Al 0.72723 0.72723 0.72723 1.00000
  Zn1 Zn 0.39295 0.39295 0.39295 1.00000
  Zn2 Zn 0.60705 0.60705 0.60705 1.00000
Get direct link