Navigation

HEAS Data Platform · Materials Science Database

Rb2BaTa6(I5O)3

Alexandria ALEX

Alex-ID: agm010880397 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb2BaTa6(I5O)3
Alex-ID
agm010880397
Elements
5
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,895.84
ų
Cell a
10.5426
Å
Cell b
10.5426
Å
Cell c
19.6803
Å
α angle
90.02
°
β angle
90.02
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaTa6(I5O)3
Rb
4.00 · 7.4%
Ba
2.00 · 3.7%
Ta
12.00 · 22.2%
I
30.00 · 55.6%
O
6.00 · 11.1%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-1.1671
eV/atom
Corrected total energy
-289.2238
eV
Raw total energy
-285.0101
eV

Electronic Structure

Indirect band gap
0.3182
eV
Direct band gap
0.3422
eV
DOS at Fermi level
4.6583
Total magnetisation
1.9720
μB

Additional Information

Prototype ID

AB2C3D6E15_0_spg15

Decomposition

RbBa2I5 Ta3I7 RbI Ta2O5 Ta

Computed at

2024-08-30 11:15:05.016913

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: agm010880397).

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 agm010880397
data_agm010880397
_cell_length_a     10.54259
_cell_length_b     10.54259
_cell_length_c     19.68032
_cell_angle_alpha  90.01817
_cell_angle_beta   90.01817
_cell_angle_gamma  119.92084
_cell_volume       1895.84485
_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 0.66675 0.34283 0.47113 1.00000
  Rb2 Rb 0.34283 0.66675 0.97113 1.00000
  Rb3 Rb 0.33325 0.65717 0.52887 1.00000
  Rb4 Rb 0.65717 0.33325 0.02887 1.00000
  Ba1 Ba 0.67239 0.32761 0.75000 1.00000
  Ba2 Ba 0.32761 0.67239 0.25000 1.00000
  Ta1 Ta 0.83945 0.01752 0.81007 1.00000
  Ta2 Ta 0.98284 0.81772 0.81395 1.00000
  Ta3 Ta 0.16604 0.15343 0.80814 1.00000
  Ta4 Ta 0.01752 0.83945 0.31007 1.00000
  Ta5 Ta 0.15343 0.16604 0.30814 1.00000
  Ta6 Ta 0.81772 0.98284 0.31395 1.00000
  Ta7 Ta 0.16055 0.98248 0.18993 1.00000
  Ta8 Ta 0.01716 0.18228 0.18605 1.00000
  Ta9 Ta 0.83396 0.84657 0.19186 1.00000
  Ta10 Ta 0.98248 0.16055 0.68993 1.00000
  Ta11 Ta 0.84657 0.83396 0.69186 1.00000
  Ta12 Ta 0.18228 0.01716 0.68605 1.00000
  I1 I 0.21865 0.01677 0.41099 1.00000
  I2 I 0.98434 0.20315 0.41129 1.00000
  I3 I 0.79714 0.77978 0.41241 1.00000
  I4 I 0.01677 0.21865 0.91099 1.00000
  I5 I 0.77978 0.79714 0.91241 1.00000
  I6 I 0.20315 0.98434 0.91129 1.00000
  I7 I 0.78135 0.98323 0.58901 1.00000
  I8 I 0.01566 0.79685 0.58871 1.00000
  I9 I 0.20286 0.22022 0.58759 1.00000
  I10 I 0.98323 0.78135 0.08901 1.00000
  I11 I 0.22022 0.20286 0.08759 1.00000
  I12 I 0.79685 0.01566 0.08871 1.00000
  I13 I 0.61003 0.06156 0.88486 1.00000
  I14 I 0.93865 0.54707 0.88555 1.00000
  I15 I 0.44659 0.38556 0.88096 1.00000
  I16 I 0.06156 0.61003 0.38486 1.00000
  I17 I 0.38556 0.44659 0.38096 1.00000
  I18 I 0.54707 0.93865 0.38555 1.00000
  I19 I 0.38997 0.93844 0.11514 1.00000
  I20 I 0.06135 0.45293 0.11445 1.00000
  I21 I 0.55341 0.61444 0.11904 1.00000
  I22 I 0.93844 0.38997 0.61514 1.00000
  I23 I 0.61444 0.55341 0.61904 1.00000
  I24 I 0.45293 0.06135 0.61445 1.00000
  I25 I 0.41564 0.20869 0.24932 1.00000
  I26 I 0.79066 0.20934 0.25000 1.00000
  I27 I 0.79131 0.58436 0.25068 1.00000
  I28 I 0.20869 0.41564 0.74932 1.00000
  I29 I 0.58436 0.79131 0.75068 1.00000
  I30 I 0.20934 0.79066 0.75000 1.00000
  O1 O 0.15550 0.32000 0.24952 1.00000
  O2 O 0.68000 0.84450 0.25048 1.00000
  O3 O 0.16438 0.83562 0.25000 1.00000
  O4 O 0.32000 0.15550 0.74952 1.00000
  O5 O 0.83562 0.16438 0.75000 1.00000
  O6 O 0.84450 0.68000 0.75048 1.00000
Get direct link