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Ba3PrSc2(RhO6)2

Alexandria ALEX

Alex-ID: agm010795071 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3PrSc2(RhO6)2
Alex-ID
agm010795071
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.96
ų
Cell a
5.7910
Å
Cell b
5.7910
Å
Cell c
8.1397
Å
α angle
89.86
°
β angle
90.00
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PrSc2(RhO6)2
Ba
3.00 · 15.0%
Pr
1.00 · 5.0%
Sc
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-2.8144
eV/atom
Corrected total energy
-153.7052
eV
Raw total energy
-145.2777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
8.3376
Total magnetisation
3.0974
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

PrScO3 Ba3ScRh2O9

Computed at

2024-04-23 02:20:21.690111

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: agm010795071).

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 agm010795071
data_agm010795071
_cell_length_a     5.79096
_cell_length_b     5.79095
_cell_length_c     8.13972
_cell_angle_alpha  89.85767
_cell_angle_beta   89.99603
_cell_angle_gamma  90.23090
_cell_volume       272.96362
_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 0.50625 0.49454 0.74970 1.00000
  Ba2 Ba 0.00033 0.99904 0.75043 1.00000
  Ba3 Ba 0.49866 0.50311 0.24990 1.00000
  Pr1 Pr 0.98794 0.02344 0.25134 1.00000
  Sc1 Sc 0.00127 0.50433 0.50021 1.00000
  Sc2 Sc 0.49761 0.99809 0.00016 1.00000
  Rh1 Rh 0.99828 0.49886 0.00421 1.00000
  Rh2 Rh 0.50178 0.00047 0.49553 1.00000
  O1 O 0.25181 0.23992 0.48209 1.00000
  O2 O 0.22151 0.76433 0.03818 1.00000
  O3 O 0.75183 0.74007 0.00355 1.00000
  O4 O 0.75366 0.23797 0.51167 1.00000
  O5 O 0.74840 0.75743 0.49569 1.00000
  O6 O 0.76435 0.24337 0.98839 1.00000
  O7 O 0.24173 0.25113 0.01621 1.00000
  O8 O 0.23978 0.77369 0.46279 1.00000
  O9 O 0.47705 0.98449 0.74306 1.00000
  O10 O 0.02514 0.51489 0.75683 1.00000
  O11 O 0.55656 0.01517 0.25363 1.00000
  O12 O 0.97607 0.45565 0.24644 1.00000
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