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BaNd9Ru2

Alexandria ALEX

Alex-ID: agm101252003 · Space group: P6/mmm (#191)

Basic Information

Formula
BaNd9Ru2
Alex-ID
agm101252003
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
423.74
ų
Cell a
10.9249
Å
Cell b
10.9249
Å
Cell c
4.0995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNd9Ru2
Ba
1.00 · 8.3%
Nd
9.00 · 75.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.0113
eV/atom
Corrected total energy
-63.5609
eV
Raw total energy
-63.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8602
Total magnetisation
0.5206
μB

Additional Information

Prototype ID

AB2C9_94_spg191

Decomposition

Nd5Ru2 Ba Nd

Computed at

2025-05-21 04:09:10

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: agm101252003).

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 agm101252003
data_agm101252003
_cell_length_a     10.92489
_cell_length_b     10.92489
_cell_length_c     4.09950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       423.73604
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.21600 0.78400 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.21600 0.43200 0.50000 1.00000
  Nd5 Nd 0.78400 0.21600 0.50000 1.00000
  Nd6 Nd 0.43200 0.21600 0.50000 1.00000
  Nd7 Nd 0.78400 0.56800 0.50000 1.00000
  Nd8 Nd 0.50000 0.00000 0.00000 1.00000
  Nd9 Nd 0.56800 0.78400 0.50000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
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