Rb7ThAl6(As4O17)2

Alexandria ALEX

Alex-ID: agm011101397 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb7ThAl6(As4O17)2

Alex-ID

agm011101397

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

898.05

Å³

Cell a

9.5081

Cell b

10.2394

Cell c

10.3791

α angle

91.14

β angle

116.60

γ angle

95.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb7ThAl6(As4O17)2

7.00 · 12.5%

1.00 · 1.8%

6.00 · 10.7%

8.00 · 14.3%

34.00 · 60.7%

Energy & Stability

Energy above hull

0.0495

eV/atom

Formation energy

-2.4398

eV/atom

Corrected total energy

-379.0741

Raw total energy

-355.1963

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.3111

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C7D8E34_0_spg2

Decomposition

Rb3Al2(AsO4)3 RbAl11O17 AlAsO3 RbTh2(AsO4)3 Rb2Al2As2O7

Computed at

2025-01-15 16:50:16

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: agm011101397).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011101397
data_agm011101397
_cell_length_a     9.50807
_cell_length_b     10.23941
_cell_length_c     10.37912
_cell_angle_alpha  91.13620
_cell_angle_beta   116.59807
_cell_angle_gamma  95.04568
_cell_volume       898.04854
_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
  Rb1 Rb 0.93262 0.65367 0.81350 1.00000
  Rb2 Rb 0.06738 0.34633 0.18650 1.00000
  Rb3 Rb 0.37052 0.61717 0.04216 1.00000
  Rb4 Rb 0.62948 0.38283 0.95784 1.00000
  Rb5 Rb 0.29650 0.08447 0.55880 1.00000
  Rb6 Rb 0.70350 0.91553 0.44120 1.00000
  Rb7 Rb 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.84607 0.02840 0.89276 1.00000
  Al2 Al 0.15393 0.97160 0.10724 1.00000
  Al3 Al 0.16935 0.23934 0.90931 1.00000
  Al4 Al 0.83065 0.76066 0.09069 1.00000
  Al5 Al 0.15517 0.72602 0.59743 1.00000
  Al6 Al 0.84483 0.27398 0.40257 1.00000
  As1 As 0.20073 0.42125 0.66744 1.00000
  As2 As 0.79927 0.57875 0.33256 1.00000
  As3 As 0.81189 0.28700 0.70972 1.00000
  As4 As 0.18811 0.71300 0.29028 1.00000
  As5 As 0.09122 0.96023 0.79528 1.00000
  As6 As 0.90878 0.03977 0.20472 1.00000
  As7 As 0.43671 0.22464 0.23389 1.00000
  As8 As 0.56329 0.77536 0.76611 1.00000
  O1 O 0.63175 0.93937 0.80225 1.00000
  O2 O 0.36825 0.06063 0.19775 1.00000
  O3 O 0.13466 0.57220 0.67950 1.00000
  O4 O 0.86534 0.42780 0.32050 1.00000
  O5 O 0.00681 0.34278 0.83190 1.00000
  O6 O 0.99319 0.65722 0.16810 1.00000
  O7 O 0.81163 0.11722 0.04635 1.00000
  O8 O 0.18837 0.88278 0.95365 1.00000
  O9 O 0.73763 0.16737 0.78101 1.00000
  O10 O 0.26237 0.83263 0.21899 1.00000
  O11 O 0.06569 0.10846 0.97572 1.00000
  O12 O 0.93431 0.89154 0.02428 1.00000
  O13 O 0.77481 0.23756 0.53595 1.00000
  O14 O 0.22519 0.76244 0.46405 1.00000
  O15 O 0.88998 0.95390 0.74150 1.00000
  O16 O 0.11002 0.04610 0.25850 1.00000
  O17 O 0.37470 0.75842 0.75084 1.00000
  O18 O 0.62530 0.24158 0.24916 1.00000
  O19 O 0.70988 0.42272 0.69713 1.00000
  O20 O 0.29012 0.57728 0.30287 1.00000
  O21 O 0.28860 0.36390 0.83824 1.00000
  O22 O 0.71140 0.63610 0.16176 1.00000
  O23 O 0.35166 0.44702 0.61581 1.00000
  O24 O 0.64834 0.55298 0.38419 1.00000
  O25 O 0.19834 0.11032 0.80064 1.00000
  O26 O 0.80166 0.88968 0.19936 1.00000
  O27 O 0.10300 0.87214 0.65740 1.00000
  O28 O 0.89700 0.12786 0.34260 1.00000
  O29 O 0.41569 0.29344 0.37833 1.00000
  O30 O 0.58431 0.70656 0.62167 1.00000
  O31 O 0.31810 0.31026 0.08632 1.00000
  O32 O 0.68190 0.68974 0.91368 1.00000
  O33 O 0.06186 0.30671 0.54435 1.00000
  O34 O 0.93814 0.69329 0.45565 1.00000

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