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RbNaPr2Br8

Alexandria ALEX

Alex-ID: agm004907964 · Space group: P2/m (#10)

Basic Information

Formula
RbNaPr2Br8
Alex-ID
agm004907964
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
490.87
ų
Cell a
7.4859
Å
Cell b
7.2228
Å
Cell c
9.1104
Å
α angle
90.02
°
β angle
90.01
°
γ angle
85.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaPr2Br8
Rb
1.00 · 8.3%
Na
1.00 · 8.3%
Pr
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-1.7779
eV/atom
Corrected total energy
-46.5720
eV
Raw total energy
-46.5720
eV

Electronic Structure

Indirect band gap
3.3950
eV
Direct band gap
3.3995
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

RbPr2Br7 NaBr

Computed at

2023-01-01 22:23:17.430218

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: agm004907964).

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 agm004907964
data_agm004907964
_cell_length_a     7.48587
_cell_length_b     7.22277
_cell_length_c     9.11042
_cell_angle_alpha  90.01653
_cell_angle_beta   90.01317
_cell_angle_gamma  85.20875
_cell_volume       490.86741
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.49998 0.49999 0.75560 1.00000
  Pr2 Pr 0.50002 0.50001 0.24440 1.00000
  Br1 Br 0.18442 0.75297 0.22308 1.00000
  Br2 Br 0.65244 0.71227 0.00003 1.00000
  Br3 Br 0.81570 0.24718 0.22311 1.00000
  Br4 Br 0.81558 0.24703 0.77692 1.00000
  Br5 Br 0.34756 0.28773 0.99997 1.00000
  Br6 Br 0.18430 0.75282 0.77689 1.00000
  Br7 Br 0.63790 0.70757 0.50007 1.00000
  Br8 Br 0.36210 0.29243 0.49993 1.00000
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