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Ba6Pr(ReO6)3

Alexandria ALEX

Alex-ID: agm020902569 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6Pr(ReO6)3
Alex-ID
agm020902569
Elements
4
Sites
56
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
881.42
ų
Cell a
10.2916
Å
Cell b
10.2916
Å
Cell c
10.2048
Å
α angle
80.31
°
β angle
80.31
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Pr(ReO6)3
Ba
12.00 · 21.4%
Pr
2.00 · 3.6%
Re
6.00 · 10.7%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8489
eV/atom
Corrected total energy
-445.3622
eV
Raw total energy
-420.0797
eV

Electronic Structure

Indirect band gap
2.0212
eV
Direct band gap
2.0290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D18_6_spg12

Decomposition

Ba6Pr(ReO6)3

Computed at

2024-09-06 02:14:22.440117

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: agm020902569).

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 agm020902569
data_agm020902569
_cell_length_a     10.29165
_cell_length_b     10.29165
_cell_length_c     10.20475
_cell_angle_alpha  80.30632
_cell_angle_beta   80.30632
_cell_angle_gamma  119.99627
_cell_volume       881.42250
_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 0.26982 0.26982 0.12883 1.00000
  Ba2 Ba 0.95770 0.64599 0.12675 1.00000
  Ba3 Ba 0.64599 0.95770 0.12675 1.00000
  Ba4 Ba 0.04230 0.35401 0.87325 1.00000
  Ba5 Ba 0.73018 0.73018 0.87117 1.00000
  Ba6 Ba 0.35401 0.04230 0.87325 1.00000
  Ba7 Ba 0.13150 0.13150 0.60745 1.00000
  Ba8 Ba 0.79883 0.46489 0.60257 1.00000
  Ba9 Ba 0.46489 0.79883 0.60257 1.00000
  Ba10 Ba 0.20117 0.53511 0.39743 1.00000
  Ba11 Ba 0.86850 0.86850 0.39255 1.00000
  Ba12 Ba 0.53511 0.20117 0.39743 1.00000
  Pr1 Pr 0.66683 0.33317 0.00000 1.00000
  Pr2 Pr 0.33317 0.66683 0.00000 1.00000
  Re1 Re 0.09036 0.75978 0.72854 1.00000
  Re2 Re 0.75978 0.09036 0.72854 1.00000
  Re3 Re 0.42094 0.42094 0.72902 1.00000
  Re4 Re 0.24022 0.90964 0.27146 1.00000
  Re5 Re 0.90964 0.24022 0.27146 1.00000
  Re6 Re 0.57906 0.57906 0.27098 1.00000
  O1 O 0.12205 0.63099 0.63786 1.00000
  O2 O 0.78974 0.96877 0.62769 1.00000
  O3 O 0.45573 0.30056 0.62953 1.00000
  O4 O 0.28045 0.94433 0.62890 1.00000
  O5 O 0.94433 0.28045 0.62890 1.00000
  O6 O 0.61051 0.61051 0.63589 1.00000
  O7 O 0.96877 0.78974 0.62769 1.00000
  O8 O 0.63099 0.12205 0.63786 1.00000
  O9 O 0.30056 0.45573 0.62953 1.00000
  O10 O 0.21026 0.03123 0.37231 1.00000
  O11 O 0.87795 0.36901 0.36214 1.00000
  O12 O 0.54427 0.69944 0.37047 1.00000
  O13 O 0.05567 0.71955 0.37110 1.00000
  O14 O 0.71955 0.05567 0.37110 1.00000
  O15 O 0.38949 0.38949 0.36411 1.00000
  O16 O 0.36901 0.87795 0.36214 1.00000
  O17 O 0.03123 0.21026 0.37231 1.00000
  O18 O 0.69944 0.54427 0.37047 1.00000
  O19 O 0.28433 0.80198 0.14154 1.00000
  O20 O 0.95106 0.13869 0.14667 1.00000
  O21 O 0.61973 0.46723 0.14431 1.00000
  O22 O 0.43510 0.10470 0.14366 1.00000
  O23 O 0.10470 0.43510 0.14366 1.00000
  O24 O 0.76225 0.76225 0.14276 1.00000
  O25 O 0.13869 0.95106 0.14667 1.00000
  O26 O 0.80198 0.28433 0.14154 1.00000
  O27 O 0.46723 0.61973 0.14431 1.00000
  O28 O 0.04894 0.86131 0.85333 1.00000
  O29 O 0.71567 0.19802 0.85846 1.00000
  O30 O 0.38027 0.53277 0.85569 1.00000
  O31 O 0.89530 0.56490 0.85634 1.00000
  O32 O 0.56490 0.89530 0.85634 1.00000
  O33 O 0.23775 0.23775 0.85724 1.00000
  O34 O 0.19802 0.71567 0.85846 1.00000
  O35 O 0.86131 0.04894 0.85333 1.00000
  O36 O 0.53277 0.38027 0.85569 1.00000
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