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BaPr2RuO8

Alexandria ALEX

Alex-ID: agm004899666 · Space group: P2/m (#10)

Basic Information

Formula
BaPr2RuO8
Alex-ID
agm004899666
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
163.33
ų
Cell a
5.3886
Å
Cell b
4.3669
Å
Cell c
7.2893
Å
α angle
72.21
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr2RuO8
Ba
1.00 · 8.3%
Pr
2.00 · 16.7%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
-2.5771
eV/atom
Corrected total energy
-91.3576
eV
Raw total energy
-85.7393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
4.7421
Total magnetisation
2.0200
μB

Additional Information

Prototype ID

ABC2D8_384_spg10

Decomposition

BaRuO4 PrO2

Computed at

2023-01-06 02:29:24.017969

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: agm004899666).

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 agm004899666
data_agm004899666
_cell_length_a     5.38861
_cell_length_b     4.36690
_cell_length_c     7.28927
_cell_angle_alpha  72.21283
_cell_angle_beta   90.01018
_cell_angle_gamma  90.01026
_cell_volume       163.32817
_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 0.50000 1.00000
  Pr1 Pr 0.49970 0.36493 0.80085 1.00000
  Pr2 Pr 0.50030 0.63507 0.19915 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.99950 0.64519 0.24316 1.00000
  O2 O 0.73583 0.81417 0.88738 1.00000
  O3 O 0.73428 0.18525 0.11213 1.00000
  O4 O 0.00050 0.35481 0.75684 1.00000
  O5 O 0.26417 0.18583 0.11262 1.00000
  O6 O 0.26572 0.81475 0.88787 1.00000
  O7 O 0.49992 0.82996 0.49947 1.00000
  O8 O 0.50008 0.17004 0.50053 1.00000
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