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Mg2ZnRu2

Alexandria ALEX

Alex-ID: agm002994476 · Space group: P4/mbm (#127)

Basic Information

Formula
Mg2ZnRu2
Alex-ID
agm002994476
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
169.92
ų
Cell a
6.3943
Å
Cell b
6.3943
Å
Cell c
4.1557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnRu2
Ru
4.00 · 40.0%
Zn
2.00 · 20.0%
Mg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-45.6599
eV
Raw total energy
-45.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.2805
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Mg2Zn3Ru Ru Mg3Ru2

Computed at

2017-08-11 05:54:26

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: agm002994476).

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 agm002994476
data_agm002994476
_cell_length_a     6.39431
_cell_length_b     6.39431
_cell_length_c     4.15571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.91541
_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 0.36809 0.86809 0.00000 1.00000
  Ru2 Ru 0.86809 0.63191 0.00000 1.00000
  Ru3 Ru 0.63191 0.13191 0.00000 1.00000
  Ru4 Ru 0.13191 0.36809 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.16940 0.66940 0.50000 1.00000
  Mg2 Mg 0.66940 0.83060 0.50000 1.00000
  Mg3 Mg 0.83060 0.33060 0.50000 1.00000
  Mg4 Mg 0.33060 0.16940 0.50000 1.00000
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