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SrZn2Ru3

Alexandria ALEX

Alex-ID: agm002324331 · Space group: P6/mmm (#191)

Basic Information

Formula
SrZn2Ru3
Alex-ID
agm002324331
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
106.79
ų
Cell a
4.3050
Å
Cell b
5.3527
Å
Cell c
5.3501
Å
α angle
119.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZn2Ru3
Ru
3.00 · 50.0%
Zn
2.00 · 33.3%
Sr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-31.3954
eV
Raw total energy
-31.3954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.1741
Total magnetisation
0.5321
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

SrZn2 Ru

Computed at

2018-09-15 05:20:24

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: agm002324331).

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 agm002324331
data_agm002324331
_cell_length_a     4.30497
_cell_length_b     5.35271
_cell_length_c     5.35012
_cell_angle_alpha  119.97859
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.79038
_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
  Ru1 Ru 0.50000 0.50023 0.50023 1.00000
  Ru2 Ru 0.50000 0.50007 0.99996 1.00000
  Ru3 Ru 0.50000 0.99996 0.50007 1.00000
  Zn1 Zn 0.00000 0.66660 0.33329 1.00000
  Zn2 Zn 0.00000 0.33335 0.66666 1.00000
  Sr1 Sr 0.00000 0.00005 0.00005 1.00000
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