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Sr2Sm7Zr2

Alexandria ALEX

Alex-ID: agm008457465 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Sr2Sm7Zr2
Alex-ID
agm008457465
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
745.16
ų
Cell a
8.5215
Å
Cell b
8.5215
Å
Cell c
16.2448
Å
α angle
70.30
°
β angle
70.30
°
γ angle
42.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sm7Zr2
Sr
4.00 · 18.2%
Sm
14.00 · 63.6%
Zr
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
0.1915
eV/atom
Corrected total energy
-102.8667
eV
Raw total energy
-102.8667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_847_spg15

Decomposition

Sr Sm Zr

Computed at

2024-07-13 18:55:14.768697

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: agm008457465).

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 agm008457465
data_agm008457465
_cell_length_a     8.52146
_cell_length_b     8.52146
_cell_length_c     16.24479
_cell_angle_alpha  70.29830
_cell_angle_beta   70.29830
_cell_angle_gamma  42.65882
_cell_volume       745.16070
_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 0.46829 0.80648 0.52012 1.00000
  Sr2 Sr 0.19352 0.53171 0.97988 1.00000
  Sr3 Sr 0.80648 0.46829 0.02012 1.00000
  Sr4 Sr 0.53171 0.19352 0.47988 1.00000
  Sm1 Sm 0.05558 0.74106 0.58320 1.00000
  Sm2 Sm 0.72236 0.38769 0.83555 1.00000
  Sm3 Sm 0.99645 0.36236 0.62811 1.00000
  Sm4 Sm 0.18283 0.81717 0.75000 1.00000
  Sm5 Sm 0.74106 0.05558 0.08320 1.00000
  Sm6 Sm 0.38769 0.72236 0.33555 1.00000
  Sm7 Sm 0.36236 0.99645 0.12811 1.00000
  Sm8 Sm 0.63764 0.00355 0.87189 1.00000
  Sm9 Sm 0.61231 0.27764 0.66445 1.00000
  Sm10 Sm 0.25894 0.94442 0.91680 1.00000
  Sm11 Sm 0.81717 0.18283 0.25000 1.00000
  Sm12 Sm 0.00355 0.63764 0.37189 1.00000
  Sm13 Sm 0.27764 0.61231 0.16445 1.00000
  Sm14 Sm 0.94442 0.25894 0.41680 1.00000
  Zr1 Zr 0.11249 0.43304 0.78118 1.00000
  Zr2 Zr 0.43304 0.11249 0.28118 1.00000
  Zr3 Zr 0.56696 0.88751 0.71882 1.00000
  Zr4 Zr 0.88751 0.56696 0.21882 1.00000
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