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Sr3Zr5

Alexandria ALEX

Alex-ID: agm005492497 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Zr5
Alex-ID
agm005492497
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.32
ų
Cell a
7.0380
Å
Cell b
7.0380
Å
Cell c
4.6621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zr5
Sr
3.00 · 37.5%
Zr
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5852
eV/atom
Formation energy
0.5852
eV/atom
Corrected total energy
-43.1276
eV
Raw total energy
-43.1276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
10.8667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Zr Sr

Computed at

2023-03-19 04:26:35.042476

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: agm005492497).

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 agm005492497
data_agm005492497
_cell_length_a     7.03800
_cell_length_b     7.03800
_cell_length_c     4.66207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.14684
_cell_volume       230.32342
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.74953 0.74953 0.50000 1.00000
  Sr3 Sr 0.25047 0.25047 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.77793 0.22207 0.50000 1.00000
  Zr5 Zr 0.22207 0.77793 0.50000 1.00000
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