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SrLa2

Alexandria ALEX

Alex-ID: agm005504573 · Space group: P-62m (#189)

Basic Information

Formula
SrLa2
Alex-ID
agm005504573
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
384.19
ų
Cell a
8.6111
Å
Cell b
8.6111
Å
Cell c
5.9827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa2
Sr
3.00 · 33.3%
La
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3987
eV/atom
Formation energy
0.3987
eV/atom
Corrected total energy
-31.0447
eV
Raw total energy
-31.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
17.0666
Total magnetisation
-0.0161
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

La Sr

Computed at

2023-03-19 15:39:05.607953

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: agm005504573).

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 agm005504573
data_agm005504573
_cell_length_a     8.61105
_cell_length_b     8.61105
_cell_length_c     5.98273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       384.18680
_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 0.33333 0.66667 0.00000 1.00000
  Sr2 Sr 0.66667 0.33333 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  La1 La 0.22245 0.00000 0.00000 1.00000
  La2 La 0.00000 0.22245 0.00000 1.00000
  La3 La 0.77755 0.77755 0.00000 1.00000
  La4 La 0.54820 0.00000 0.50000 1.00000
  La5 La 0.00000 0.54820 0.50000 1.00000
  La6 La 0.45180 0.45180 0.50000 1.00000
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