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Sr2Y2Mg

Alexandria ALEX

Alex-ID: agm002995804 · Space group: P4/mbm (#127)

Basic Information

Formula
Sr2Y2Mg
Alex-ID
agm002995804
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
401.58
ų
Cell a
8.2133
Å
Cell b
8.2133
Å
Cell c
5.9530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Y2Mg
Y
4.00 · 40.0%
Sr
4.00 · 40.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3480
eV/atom
Formation energy
0.2986
eV/atom
Corrected total energy
-32.8131
eV
Raw total energy
-32.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9602
Total magnetisation
1.8092
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Y2Mg Sr

Computed at

2017-07-12 23:48:07

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: agm002995804).

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 agm002995804
data_agm002995804
_cell_length_a     8.21329
_cell_length_b     8.21329
_cell_length_c     5.95303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.58103
_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
  Y1 Y 0.35785 0.85785 0.00000 1.00000
  Y2 Y 0.85785 0.64215 0.00000 1.00000
  Y3 Y 0.64215 0.14215 0.00000 1.00000
  Y4 Y 0.14215 0.35785 0.00000 1.00000
  Sr1 Sr 0.16856 0.66856 0.50000 1.00000
  Sr2 Sr 0.66856 0.83144 0.50000 1.00000
  Sr3 Sr 0.83144 0.33144 0.50000 1.00000
  Sr4 Sr 0.33144 0.16856 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
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