Navigation

HEAS Data Platform · Materials Science Database

Sr2AlNi2

Alexandria ALEX

Alex-ID: agm002197301 · Space group: Immm (#71)

Basic Information

Formula
Sr2AlNi2
Alex-ID
agm002197301
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.29
ų
Cell a
4.1315
Å
Cell b
6.0183
Å
Cell c
6.0183
Å
α angle
58.49
°
β angle
69.93
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlNi2
Sr
2.00 · 40.0%
Al
1.00 · 20.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-19.6829
eV
Raw total energy
-19.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2031_spg12

Decomposition

Sr6Ni Al3Ni5

Computed at

2023-03-24 05:35:10.485403

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: agm002197301).

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 agm002197301
data_agm002197301
_cell_length_a     4.13155
_cell_length_b     6.01833
_cell_length_c     6.01833
_cell_angle_alpha  58.48722
_cell_angle_beta   69.92519
_cell_angle_gamma  69.92519
_cell_volume       117.29072
_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 0.81168 0.68832 0.68832 1.00000
  Sr2 Sr 0.18832 0.31168 0.31168 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.21522 0.78478 1.00000
  Ni2 Ni 0.50000 0.78478 0.21522 1.00000
Get direct link