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RbH4Br2N

Alexandria ALEX

Alex-ID: agm004768633 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbH4Br2N
Alex-ID
agm004768633
Elements
4
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
335.18
ų
Cell a
9.7193
Å
Cell b
6.8853
Å
Cell c
8.5794
Å
α angle
66.43
°
β angle
55.50
°
γ angle
45.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH4Br2N
Rb
2.00 · 12.5%
H
8.00 · 50.0%
Br
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.9412
eV/atom
Corrected total energy
-65.5086
eV
Raw total energy
-65.5086
eV

Electronic Structure

Indirect band gap
4.0289
eV
Direct band gap
4.0289
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_518_spg141

Decomposition

H4BrN RbBr

Computed at

2022-07-14 08:53:27.101120

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: agm004768633).

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 agm004768633
data_agm004768633
_cell_length_a     9.71932
_cell_length_b     6.88527
_cell_length_c     8.57944
_cell_angle_alpha  66.43495
_cell_angle_beta   55.49829
_cell_angle_gamma  45.10534
_cell_volume       335.18342
_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 0.75000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.45852 0.87636 0.08245 1.00000
  H2 H 0.41733 0.12364 0.91755 1.00000
  H3 H 0.66512 0.87636 0.91755 1.00000
  H4 H 0.45903 0.12364 0.08245 1.00000
  H5 H 0.29148 0.62364 0.41755 1.00000
  H6 H 0.33267 0.37636 0.58245 1.00000
  H7 H 0.08488 0.62364 0.58245 1.00000
  H8 H 0.29097 0.37636 0.41755 1.00000
  Br1 Br 0.25737 0.00000 0.48527 1.00000
  Br2 Br 0.74263 1.00000 0.51473 1.00000
  Br3 Br 0.49263 0.50000 0.01473 1.00000
  Br4 Br 0.00737 0.50000 0.98527 1.00000
  N1 N 0.25000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
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