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NdMg5Ru

Alexandria ALEX

Alex-ID: agm027320697 · Space group: P2_1/m (#11)

Basic Information

Formula
NdMg5Ru
Alex-ID
agm027320697
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
315.37
ų
Cell a
10.1234
Å
Cell b
5.5294
Å
Cell c
5.7348
Å
α angle
79.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg5Ru
Nd
2.00 · 14.3%
Mg
10.00 · 71.4%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-45.6117
eV
Raw total energy
-45.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
7.2988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_2247_spg11

Decomposition

Mg44Ru7 NdMg3 Mg3Ru2

Computed at

2024-09-30 12:27:54.235884

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: agm027320697).

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 agm027320697
data_agm027320697
_cell_length_a     10.12338
_cell_length_b     5.52941
_cell_length_c     5.73476
_cell_angle_alpha  79.24819
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.37495
_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
  Nd1 Nd 0.75000 0.56716 0.62030 1.00000
  Nd2 Nd 0.25000 0.43284 0.37970 1.00000
  Mg1 Mg 0.40338 0.62178 0.82637 1.00000
  Mg2 Mg 0.09662 0.62178 0.82637 1.00000
  Mg3 Mg 0.90338 0.37822 0.17363 1.00000
  Mg4 Mg 0.59662 0.37822 0.17363 1.00000
  Mg5 Mg 0.75000 0.94413 0.01534 1.00000
  Mg6 Mg 0.25000 0.05587 0.98466 1.00000
  Mg7 Mg 0.50927 0.13122 0.69631 1.00000
  Mg8 Mg 0.00927 0.86878 0.30369 1.00000
  Mg9 Mg 0.49073 0.86878 0.30369 1.00000
  Mg10 Mg 0.99073 0.13122 0.69631 1.00000
  Ru1 Ru 0.25000 0.93444 0.51653 1.00000
  Ru2 Ru 0.75000 0.06556 0.48347 1.00000
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