RbBa3Ga5(Se5Br)2

Alexandria ALEX

Alex-ID: agm010851169 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbBa3Ga5(Se5Br)2

Alex-ID

agm010851169

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

641.79

Å³

Cell a

8.8752

Cell b

9.0895

Cell c

10.1230

α angle

116.59

β angle

114.95

γ angle

90.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbBa3Ga5(Se5Br)2

1.00 · 4.8%

3.00 · 14.3%

5.00 · 23.8%

10.00 · 47.6%

2.00 · 9.5%

Energy & Stability

Energy above hull

0.0154

eV/atom

Formation energy

-1.2212

eV/atom

Corrected total energy

-85.7800

Raw total energy

-85.7800

Electronic Structure

Indirect band gap

2.2086

Direct band gap

2.2645

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D5E10_2_spg1

Decomposition

Ba(GaSe2)2 RbBr BaBr2

Computed at

2024-05-09 17:54:53.740469

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: agm010851169).

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 agm010851169
data_agm010851169
_cell_length_a     8.87515
_cell_length_b     9.08953
_cell_length_c     10.12303
_cell_angle_alpha  116.58583
_cell_angle_beta   114.95010
_cell_angle_gamma  90.61188
_cell_volume       641.78519
_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 0.48173 0.34642 0.22958 1.00000
  Ba1 Ba 0.77371 0.87272 0.22893 1.00000
  Ba2 Ba 0.12248 0.54516 0.77376 1.00000
  Ba3 Ba 0.64844 0.20977 0.78097 1.00000
  Ga1 Ga 0.06705 0.48114 0.33109 1.00000
  Ga2 Ga 0.25599 0.84745 0.32200 1.00000
  Ga3 Ga 0.14888 0.93643 0.67226 1.00000
  Ga4 Ga 0.51881 0.73530 0.66229 1.00000
  Ga5 Ga 0.00640 0.00241 0.00243 1.00000
  Se1 Se 0.33260 0.45685 0.52193 1.00000
  Se2 Se 0.18150 0.06950 0.51927 1.00000
  Se3 Se 0.93211 0.66624 0.48807 1.00000
  Se4 Se 0.54053 0.81466 0.46752 1.00000
  Se5 Se 0.04007 0.57849 0.13596 1.00000
  Se6 Se 0.43639 0.94252 0.85736 1.00000
  Se7 Se 0.87278 0.19640 0.15477 1.00000
  Se8 Se 0.27837 0.93696 0.13671 1.00000
  Se9 Se 0.04871 0.13507 0.85567 1.00000
  Se10 Se 0.80078 0.72752 0.85170 1.00000
  Br1 Br 0.49933 0.50528 0.98714 1.00000
  Br2 Br 0.76332 0.24373 0.52059 1.00000

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