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Rb3HfSe4

Alexandria ALEX

Alex-ID: agm002239628 · Space group: I-43m (#217)

Basic Information

Formula
Rb3HfSe4
Alex-ID
agm002239628
Elements
3
Sites
8
Space group
I-43m (#217)
Crystal system
cubic
Volume
306.50
ų
Cell a
7.3567
Å
Cell b
7.3567
Å
Cell c
7.3567
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3HfSe4
Hf
1.00 · 12.5%
Se
4.00 · 50.0%
Rb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-1.1024
eV/atom
Corrected total energy
-35.6381
eV
Raw total energy
-35.6381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2362
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

AB3C4_6_spg217

Decomposition

Rb2HfSe3 Rb2Se3 Rb4HfSe4

Computed at

2018-07-05 07:00:59

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: agm002239628).

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 agm002239628
data_agm002239628
_cell_length_a     7.35672
_cell_length_b     7.35672
_cell_length_c     7.35672
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       306.50033
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Se1 Se 1.00000 0.65602 1.00000 1.00000
  Se2 Se 0.00000 0.00000 0.65602 1.00000
  Se3 Se 0.34398 0.34398 0.34398 1.00000
  Se4 Se 0.65602 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
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