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Mg(NbRu2)2

Alexandria ALEX

Alex-ID: agm006058734 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(NbRu2)2
Alex-ID
agm006058734
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.13
ų
Cell a
5.3404
Å
Cell b
5.3404
Å
Cell c
5.3404
Å
α angle
107.42
°
β angle
110.50
°
γ angle
110.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(NbRu2)2
Mg
1.00 · 14.3%
Nb
2.00 · 28.6%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4957
eV/atom
Formation energy
0.2047
eV/atom
Corrected total energy
-57.4043
eV
Raw total energy
-57.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7960
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

MgNb2Ru3 Ru

Computed at

2023-10-13 19:19:41

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: agm006058734).

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 agm006058734
data_agm006058734
_cell_length_a     5.34037
_cell_length_b     5.34037
_cell_length_c     5.34037
_cell_angle_alpha  107.42395
_cell_angle_beta   110.50445
_cell_angle_gamma  110.50446
_cell_volume       117.13279
_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 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Ru4 Ru 0.00000 0.50000 0.00000 1.00000
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