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RbNa2HfBr8

Alexandria ALEX

Alex-ID: agm004907959 · Space group: P2/m (#10)

Basic Information

Formula
RbNa2HfBr8
Alex-ID
agm004907959
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
423.41
ų
Cell a
7.0645
Å
Cell b
6.1638
Å
Cell c
9.7273
Å
α angle
89.84
°
β angle
89.98
°
γ angle
91.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2HfBr8
Rb
1.00 · 8.3%
Na
2.00 · 16.7%
Hf
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-1.3608
eV/atom
Corrected total energy
-43.2712
eV
Raw total energy
-43.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.5340
Total magnetisation
0.2072
μB

Additional Information

Prototype ID

ABC2D8_380_spg10

Decomposition

Na2HfBr6 Rb2HfBr6 NaBr Br

Computed at

2023-01-01 22:23:15.522212

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: agm004907959).

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 agm004907959
data_agm004907959
_cell_length_a     7.06450
_cell_length_b     6.16384
_cell_length_c     9.72728
_cell_angle_alpha  89.83612
_cell_angle_beta   89.97625
_cell_angle_gamma  91.55616
_cell_volume       423.41165
_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 0.50007 0.49944 0.77575 1.00000
  Na2 Na 0.49993 0.50056 0.22425 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14292 0.75931 0.19426 1.00000
  Br2 Br 0.68481 0.76152 0.99942 1.00000
  Br3 Br 0.85544 0.23895 0.19359 1.00000
  Br4 Br 0.85708 0.24069 0.80574 1.00000
  Br5 Br 0.31519 0.23848 0.00058 1.00000
  Br6 Br 0.14456 0.76105 0.80641 1.00000
  Br7 Br 0.51339 0.75028 0.49995 1.00000
  Br8 Br 0.48661 0.24972 0.50005 1.00000
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