Rb2CaTa6(Br5O)3

Alexandria ALEX

Alex-ID: agm010875971 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb2CaTa6(Br5O)3

Alex-ID

agm010875971

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,508.41

Å³

Cell a

9.6503

Cell b

9.6503

Cell c

18.6826

α angle

89.10

β angle

89.10

γ angle

119.84

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2CaTa6(Br5O)3

4.00 · 7.4%

2.00 · 3.7%

12.00 · 22.2%

30.00 · 55.6%

6.00 · 11.1%

Energy & Stability

Energy above hull

0.0352

eV/atom

Formation energy

-1.4858

eV/atom

Corrected total energy

-310.2761

Raw total energy

-306.0624

Electronic Structure

Indirect band gap

0.2791

Direct band gap

0.3137

DOS at Fermi level

4.2113

Total magnetisation

1.9349

μB

Additional Information

Prototype ID

AB2C3D6E15_0_spg15

Decomposition

Ta3Br7 Rb2(TaBr3)3 CaBr2 Ta2O5 Ta

Computed at

2024-09-13 12:50:02.938079

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: agm010875971).

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 agm010875971
data_agm010875971
_cell_length_a     9.65031
_cell_length_b     9.65031
_cell_length_c     18.68256
_cell_angle_alpha  89.10277
_cell_angle_beta   89.10277
_cell_angle_gamma  119.84387
_cell_volume       1508.40884
_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 0.67110 0.34418 0.96964 1.00000
  Rb2 Rb 0.34418 0.67110 0.46964 1.00000
  Rb3 Rb 0.32890 0.65582 0.03036 1.00000
  Rb4 Rb 0.65582 0.32890 0.53036 1.00000
  Ca1 Ca 0.65848 0.34152 0.25000 1.00000
  Ca2 Ca 0.34152 0.65848 0.75000 1.00000
  Ta1 Ta 0.82703 0.02052 0.31452 1.00000
  Ta2 Ta 0.98370 0.80469 0.31884 1.00000
  Ta3 Ta 0.18106 0.16675 0.30597 1.00000
  Ta4 Ta 0.02052 0.82703 0.81452 1.00000
  Ta5 Ta 0.16675 0.18106 0.80597 1.00000
  Ta6 Ta 0.80469 0.98370 0.81884 1.00000
  Ta7 Ta 0.17297 0.97948 0.68548 1.00000
  Ta8 Ta 0.01630 0.19531 0.68116 1.00000
  Ta9 Ta 0.81894 0.83325 0.69403 1.00000
  Ta10 Ta 0.97948 0.17297 0.18548 1.00000
  Ta11 Ta 0.83325 0.81894 0.19403 1.00000
  Ta12 Ta 0.19531 0.01630 0.18116 1.00000
  Br1 Br 0.22390 0.02127 0.90596 1.00000
  Br2 Br 0.98757 0.20754 0.90678 1.00000
  Br3 Br 0.79742 0.77905 0.91525 1.00000
  Br4 Br 0.02127 0.22390 0.40596 1.00000
  Br5 Br 0.77905 0.79742 0.41525 1.00000
  Br6 Br 0.20754 0.98757 0.40678 1.00000
  Br7 Br 0.77610 0.97873 0.09404 1.00000
  Br8 Br 0.01243 0.79246 0.09322 1.00000
  Br9 Br 0.20258 0.22095 0.08475 1.00000
  Br10 Br 0.97873 0.77610 0.59404 1.00000
  Br11 Br 0.22095 0.20258 0.58475 1.00000
  Br12 Br 0.79246 0.01243 0.59322 1.00000
  Br13 Br 0.60653 0.06851 0.38740 1.00000
  Br14 Br 0.94989 0.55041 0.39496 1.00000
  Br15 Br 0.45798 0.39375 0.37127 1.00000
  Br16 Br 0.06851 0.60653 0.88740 1.00000
  Br17 Br 0.39375 0.45798 0.87127 1.00000
  Br18 Br 0.55041 0.94989 0.89496 1.00000
  Br19 Br 0.39347 0.93149 0.61260 1.00000
  Br20 Br 0.05011 0.44959 0.60504 1.00000
  Br21 Br 0.54202 0.60625 0.62873 1.00000
  Br22 Br 0.93149 0.39347 0.11260 1.00000
  Br23 Br 0.60625 0.54202 0.12873 1.00000
  Br24 Br 0.44959 0.05011 0.10504 1.00000
  Br25 Br 0.42287 0.21178 0.74223 1.00000
  Br26 Br 0.78653 0.21347 0.75000 1.00000
  Br27 Br 0.78822 0.57713 0.75777 1.00000
  Br28 Br 0.21178 0.42287 0.24223 1.00000
  Br29 Br 0.57713 0.78822 0.25777 1.00000
  Br30 Br 0.21347 0.78653 0.25000 1.00000
  O1 O 0.17212 0.35421 0.74285 1.00000
  O2 O 0.64579 0.82788 0.75715 1.00000
  O3 O 0.18053 0.81947 0.75000 1.00000
  O4 O 0.35421 0.17212 0.24285 1.00000
  O5 O 0.81947 0.18053 0.25000 1.00000
  O6 O 0.82788 0.64579 0.25715 1.00000

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