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ZrMn(GaRu2)2

Alexandria ALEX

Alex-ID: agm033987040 · Space group: R-3m (#166)

Basic Information

Formula
ZrMn(GaRu2)2
Alex-ID
agm033987040
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.08
ų
Cell a
7.5501
Å
Cell b
7.5501
Å
Cell c
7.5501
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn(GaRu2)2
Zr
1.00 · 12.5%
Mn
1.00 · 12.5%
Ga
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-63.9981
eV
Raw total energy
-63.9981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8121
Total magnetisation
2.0086
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ZrGa2Ru3 Zr2GaRu3 MnGaRu2

Computed at

2024-12-31 11:31:20

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: agm033987040).

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 agm033987040
data_agm033987040
_cell_length_a     7.55013
_cell_length_b     7.55013
_cell_length_c     7.55013
_cell_angle_alpha  33.54775
_cell_angle_beta   33.54775
_cell_angle_gamma  33.54775
_cell_volume       117.07676
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.24989 0.24989 0.24989 1.00000
  Ga2 Ga 0.75011 0.75011 0.75011 1.00000
  Ru1 Ru 0.62026 0.62026 0.62026 1.00000
  Ru2 Ru 0.12927 0.12927 0.12927 1.00000
  Ru3 Ru 0.87073 0.87073 0.87073 1.00000
  Ru4 Ru 0.37974 0.37974 0.37974 1.00000
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