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Sr6Tb(ReO6)3

Alexandria ALEX

Alex-ID: agm020902346 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr6Tb(ReO6)3
Alex-ID
agm020902346
Elements
4
Sites
56
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
798.21
ų
Cell a
9.9096
Å
Cell b
9.9096
Å
Cell c
10.1883
Å
α angle
78.81
°
β angle
78.81
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Tb(ReO6)3
Sr
12.00 · 21.4%
Tb
2.00 · 3.6%
Re
6.00 · 10.7%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-2.8775
eV/atom
Corrected total energy
-443.8619
eV
Raw total energy
-418.5795
eV

Electronic Structure

Indirect band gap
2.0477
eV
Direct band gap
2.0490
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D18_6_spg12

Decomposition

Sr(ReO4)2 Sr5(ReO6)2 Tb2O3

Computed at

2024-10-15 23:19:55.043441

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: agm020902346).

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 agm020902346
data_agm020902346
_cell_length_a     9.90961
_cell_length_b     9.90961
_cell_length_c     10.18826
_cell_angle_alpha  78.80766
_cell_angle_beta   78.80766
_cell_angle_gamma  120.02842
_cell_volume       798.20706
_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
  Sr1 Sr 0.26861 0.26861 0.14655 1.00000
  Sr2 Sr 0.95088 0.64854 0.12502 1.00000
  Sr3 Sr 0.64854 0.95088 0.12502 1.00000
  Sr4 Sr 0.04912 0.35146 0.87498 1.00000
  Sr5 Sr 0.73139 0.73139 0.85345 1.00000
  Sr6 Sr 0.35146 0.04912 0.87498 1.00000
  Sr7 Sr 0.13301 0.13301 0.60406 1.00000
  Sr8 Sr 0.79901 0.46120 0.60765 1.00000
  Sr9 Sr 0.46120 0.79901 0.60765 1.00000
  Sr10 Sr 0.20099 0.53880 0.39235 1.00000
  Sr11 Sr 0.86699 0.86699 0.39594 1.00000
  Sr12 Sr 0.53880 0.20099 0.39235 1.00000
  Tb1 Tb 0.66705 0.33295 0.00000 1.00000
  Tb2 Tb 0.33295 0.66705 0.00000 1.00000
  Re1 Re 0.09983 0.76994 0.73316 1.00000
  Re2 Re 0.76994 0.09983 0.73316 1.00000
  Re3 Re 0.43667 0.43667 0.73048 1.00000
  Re4 Re 0.23006 0.90017 0.26684 1.00000
  Re5 Re 0.90017 0.23006 0.26684 1.00000
  Re6 Re 0.56333 0.56333 0.26952 1.00000
  O1 O 0.11527 0.61262 0.67043 1.00000
  O2 O 0.78332 0.96216 0.63947 1.00000
  O3 O 0.45128 0.29223 0.64762 1.00000
  O4 O 0.29652 0.94800 0.59608 1.00000
  O5 O 0.94800 0.29652 0.59608 1.00000
  O6 O 0.62811 0.62811 0.59861 1.00000
  O7 O 0.96216 0.78332 0.63947 1.00000
  O8 O 0.61262 0.11527 0.67043 1.00000
  O9 O 0.29223 0.45128 0.64762 1.00000
  O10 O 0.21668 0.03784 0.36053 1.00000
  O11 O 0.88473 0.38738 0.32957 1.00000
  O12 O 0.54872 0.70777 0.35238 1.00000
  O13 O 0.05200 0.70348 0.40392 1.00000
  O14 O 0.70348 0.05200 0.40392 1.00000
  O15 O 0.37189 0.37189 0.40139 1.00000
  O16 O 0.38738 0.88473 0.32957 1.00000
  O17 O 0.03784 0.21668 0.36053 1.00000
  O18 O 0.70777 0.54872 0.35238 1.00000
  O19 O 0.24078 0.76110 0.15008 1.00000
  O20 O 0.91412 0.08743 0.17250 1.00000
  O21 O 0.57033 0.40874 0.16908 1.00000
  O22 O 0.41155 0.09385 0.10002 1.00000
  O23 O 0.09385 0.41155 0.10002 1.00000
  O24 O 0.73258 0.73258 0.10275 1.00000
  O25 O 0.08743 0.91412 0.17250 1.00000
  O26 O 0.76110 0.24078 0.15008 1.00000
  O27 O 0.40874 0.57033 0.16908 1.00000
  O28 O 0.08588 0.91257 0.82750 1.00000
  O29 O 0.75922 0.23890 0.84992 1.00000
  O30 O 0.42967 0.59126 0.83092 1.00000
  O31 O 0.90615 0.58845 0.89998 1.00000
  O32 O 0.58845 0.90615 0.89998 1.00000
  O33 O 0.26742 0.26742 0.89725 1.00000
  O34 O 0.23890 0.75922 0.84992 1.00000
  O35 O 0.91257 0.08588 0.82750 1.00000
  O36 O 0.59126 0.42967 0.83092 1.00000
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