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Ca2PrRuO6

Alexandria ALEX

Alex-ID: agm060054943 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2PrRuO6
Alex-ID
agm060054943
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.41
ų
Cell a
5.6163
Å
Cell b
5.9169
Å
Cell c
8.1382
Å
α angle
90.82
°
β angle
90.12
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrRuO6
Ca
4.00 · 20.0%
Pr
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8251
eV/atom
Corrected total energy
-152.1274
eV
Raw total energy
-143.6999
eV

Electronic Structure

Indirect band gap
0.4199
eV
Direct band gap
0.4358
eV
DOS at Fermi level
-0.1760
Total magnetisation
6.0010
μB

Additional Information

Prototype ID

ABC2D6_2576_spg2

Decomposition

Ca2PrRuO6

Computed at

2025-03-01 17:47:11

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: agm060054943).

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 agm060054943
data_agm060054943
_cell_length_a     5.61626
_cell_length_b     5.91694
_cell_length_c     8.13822
_cell_angle_alpha  90.82240
_cell_angle_beta   90.11502
_cell_angle_gamma  89.91273
_cell_volume       270.41318
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.98329 0.94547 0.24258 1.00000
  Ca4 Ca 0.01671 0.05453 0.75742 1.00000
  Pr1 Pr 0.51605 0.43672 0.25309 1.00000
  Pr2 Pr 0.48395 0.56328 0.74691 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  O1 O 0.70422 0.67352 0.45855 1.00000
  O2 O 0.29578 0.32648 0.54145 1.00000
  O3 O 0.82344 0.22452 0.42485 1.00000
  O4 O 0.17656 0.77548 0.57515 1.00000
  O5 O 0.38163 0.04686 0.22858 1.00000
  O6 O 0.61837 0.95314 0.77142 1.00000
  O7 O 0.10873 0.55812 0.27127 1.00000
  O8 O 0.89127 0.44188 0.72873 1.00000
  O9 O 0.78044 0.18421 0.05968 1.00000
  O10 O 0.21956 0.81579 0.94032 1.00000
  O11 O 0.66875 0.71486 0.06216 1.00000
  O12 O 0.33125 0.28514 0.93784 1.00000
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