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BaPr9Ru2

Alexandria ALEX

Alex-ID: agm101968396 · Space group: P6/mmm (#191)

Basic Information

Formula
BaPr9Ru2
Alex-ID
agm101968396
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
433.10
ų
Cell a
11.0236
Å
Cell b
11.0236
Å
Cell c
4.1154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr9Ru2
Ba
1.00 · 8.3%
Pr
9.00 · 75.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-63.4525
eV
Raw total energy
-63.4525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9572
Total magnetisation
0.4741
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Pr5Ru2 Ba Pr

Computed at

2025-05-21 04:14:11

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: agm101968396).

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 agm101968396
data_agm101968396
_cell_length_a     11.02361
_cell_length_b     11.02361
_cell_length_c     4.11537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       433.09860
_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
  Pr1 Pr 0.21571 0.78429 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.21571 0.43142 0.50000 1.00000
  Pr5 Pr 0.78429 0.21571 0.50000 1.00000
  Pr6 Pr 0.43142 0.21571 0.50000 1.00000
  Pr7 Pr 0.78429 0.56858 0.50000 1.00000
  Pr8 Pr 0.50000 0.00000 0.00000 1.00000
  Pr9 Pr 0.56858 0.78429 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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