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Sr2LaZn2

Alexandria ALEX

Alex-ID: agm002951298 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2LaZn2
Alex-ID
agm002951298
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.58
ų
Cell a
3.8872
Å
Cell b
3.8872
Å
Cell c
11.7477
Å
α angle
80.48
°
β angle
80.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LaZn2
Sr
2.00 · 40.0%
Zn
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3137
eV/atom
Formation energy
0.0938
eV/atom
Corrected total energy
-10.3939
eV
Raw total energy
-10.3939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

LaZn2 Sr

Computed at

2017-06-21 08:43:01

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: agm002951298).

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 agm002951298
data_agm002951298
_cell_length_a     3.88720
_cell_length_b     3.88720
_cell_length_c     11.74765
_cell_angle_alpha  80.47687
_cell_angle_beta   80.47687
_cell_angle_gamma  90.00000
_cell_volume       172.58334
_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 0.36919 0.36919 0.26163 1.00000
  Sr2 Sr 0.63081 0.63081 0.73837 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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