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NaHfBr5

Alexandria ALEX

Alex-ID: agm005752947 · Space group: C2/c (#15)

Basic Information

Formula
NaHfBr5
Alex-ID
agm005752947
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.85
ų
Cell a
7.4140
Å
Cell b
7.4140
Å
Cell c
10.6734
Å
α angle
108.50
°
β angle
108.50
°
γ angle
93.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHfBr5
Na
2.00 · 14.3%
Hf
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-1.3788
eV/atom
Corrected total energy
-58.5764
eV
Raw total energy
-58.5764
eV

Electronic Structure

Indirect band gap
2.6646
eV
Direct band gap
2.7050
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_420_spg15

Decomposition

Na2HfBr6 HfBr4

Computed at

2023-07-14 13:53:28.670255

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: agm005752947).

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 agm005752947
data_agm005752947
_cell_length_a     7.41401
_cell_length_b     7.41401
_cell_length_c     10.67339
_cell_angle_alpha  108.50324
_cell_angle_beta   108.50323
_cell_angle_gamma  93.03161
_cell_volume       519.84736
_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
  Na1 Na 0.92489 0.57511 0.25000 1.00000
  Na2 Na 0.07511 0.42489 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.80684 0.88155 0.12989 1.00000
  Br2 Br 0.75609 0.27959 0.47438 1.00000
  Br3 Br 0.38155 0.30684 0.62989 1.00000
  Br4 Br 0.23974 0.26026 0.25000 1.00000
  Br5 Br 0.22041 0.74391 0.02562 1.00000
  Br6 Br 0.77959 0.25609 0.97438 1.00000
  Br7 Br 0.76026 0.73974 0.75000 1.00000
  Br8 Br 0.61845 0.69316 0.37011 1.00000
  Br9 Br 0.24391 0.72041 0.52562 1.00000
  Br10 Br 0.19316 0.11845 0.87011 1.00000
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