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RbPm(InBr3)2

Alexandria ALEX

Alex-ID: agm004955463 · Space group: R3 (#146)

Basic Information

Formula
RbPm(InBr3)2
Alex-ID
agm004955463
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
421.31
ų
Cell a
8.2597
Å
Cell b
8.2583
Å
Cell c
8.5845
Å
α angle
61.22
°
β angle
61.21
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm(InBr3)2
Rb
1.00 · 10.0%
Pm
1.00 · 10.0%
In
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.3731
eV/atom
Corrected total energy
-35.0262
eV
Raw total energy
-35.0262
eV

Electronic Structure

Indirect band gap
3.0519
eV
Direct band gap
3.1193
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

Rb2PmBr5 PmIn2Br5 InBr

Computed at

2022-07-21 17:25:15.820627

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: agm004955463).

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 agm004955463
data_agm004955463
_cell_length_a     8.25966
_cell_length_b     8.25828
_cell_length_c     8.58454
_cell_angle_alpha  61.21531
_cell_angle_beta   61.21080
_cell_angle_gamma  59.94947
_cell_volume       421.31418
_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 0.81164 0.81183 0.56470 1.00000
  Pm1 Pm 0.32294 0.32295 0.03116 1.00000
  In1 In 0.52183 0.52170 0.43434 1.00000
  In2 In 0.01397 0.01390 0.95816 1.00000
  Br1 Br 0.56638 0.21746 0.24083 1.00000
  Br2 Br 0.21728 0.97532 0.24111 1.00000
  Br3 Br 0.97513 0.56680 0.24081 1.00000
  Br4 Br 0.40187 0.68683 0.76778 1.00000
  Br5 Br 0.68712 0.14287 0.76827 1.00000
  Br6 Br 0.14344 0.40193 0.76804 1.00000
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