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MgZr4Ru5

Alexandria ALEX

Alex-ID: agm062116232 · Space group: C2/m (#12)

Basic Information

Formula
MgZr4Ru5
Alex-ID
agm062116232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.03
ų
Cell a
7.2756
Å
Cell b
7.2756
Å
Cell c
5.6130
Å
α angle
74.94
°
β angle
105.06
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr4Ru5
Mg
1.00 · 10.0%
Zr
4.00 · 40.0%
Ru
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.5607
eV/atom
Corrected total energy
-87.7735
eV
Raw total energy
-87.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
4.2109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

MgZr5Ru6 Ru Mg3Ru2

Computed at

2025-03-12 01:12:46

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: agm062116232).

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 agm062116232
data_agm062116232
_cell_length_a     7.27555
_cell_length_b     7.27555
_cell_length_c     5.61305
_cell_angle_alpha  74.93602
_cell_angle_beta   105.06398
_cell_angle_gamma  143.23628
_cell_volume       171.03149
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.19545 0.80455 0.30010 1.00000
  Zr2 Zr 0.40351 0.59649 0.11773 1.00000
  Zr3 Zr 0.59649 0.40351 0.88227 1.00000
  Zr4 Zr 0.80455 0.19545 0.69990 1.00000
  Ru1 Ru 0.20202 0.79798 0.80454 1.00000
  Ru2 Ru 0.39667 0.60333 0.60368 1.00000
  Ru3 Ru 0.60333 0.39667 0.39632 1.00000
  Ru4 Ru 0.79798 0.20202 0.19546 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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