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BaSr2Pr2Cu2RhO10

Alexandria ALEX

Alex-ID: agm010294445 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaSr2Pr2Cu2RhO10
Alex-ID
agm010294445
Elements
6
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
268.61
ų
Cell a
6.9461
Å
Cell b
6.9461
Å
Cell c
7.6089
Å
α angle
77.44
°
β angle
102.56
°
γ angle
131.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2Pr2Cu2RhO10
Ba
1.00 · 5.6%
Sr
2.00 · 11.1%
Pr
2.00 · 11.1%
Cu
2.00 · 11.1%
Rh
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-2.4963
eV/atom
Corrected total energy
-125.0556
eV
Raw total energy
-118.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1101
eV
DOS at Fermi level
8.0916
Total magnetisation
0.9772
μB

Additional Information

Prototype ID

ABC2D2E2F10_15_spg8

Decomposition

BaRhO3 SrCuO2 Pr2O3

Computed at

2025-03-12 02:53:54

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: agm010294445).

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 agm010294445
data_agm010294445
_cell_length_a     6.94606
_cell_length_b     6.94606
_cell_length_c     7.60889
_cell_angle_alpha  77.43978
_cell_angle_beta   102.56022
_cell_angle_gamma  131.10445
_cell_volume       268.61446
_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 0.64480 0.35520 0.00506 1.00000
  Sr1 Sr 0.49965 0.50035 0.50717 1.00000
  Sr2 Sr 0.35689 0.64311 0.03094 1.00000
  Pr1 Pr 0.81655 0.18345 0.63496 1.00000
  Pr2 Pr 0.18077 0.81923 0.36259 1.00000
  Cu1 Cu 0.08792 0.91208 0.70323 1.00000
  Cu2 Cu 0.91206 0.08794 0.29296 1.00000
  Rh1 Rh 0.00048 0.99952 0.99742 1.00000
  O1 O 0.21494 0.23963 0.78281 1.00000
  O2 O 0.76037 0.78506 0.78281 1.00000
  O3 O 0.78032 0.75941 0.21138 1.00000
  O4 O 0.24059 0.21968 0.21138 1.00000
  O5 O 0.83557 0.16443 0.96254 1.00000
  O6 O 0.16906 0.83094 0.03488 1.00000
  O7 O 0.92810 0.59198 0.61684 1.00000
  O8 O 0.40802 0.07190 0.61684 1.00000
  O9 O 0.06985 0.41065 0.37419 1.00000
  O10 O 0.58935 0.93015 0.37419 1.00000
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