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RbZr

Alexandria ALEX

Alex-ID: agm004458114 · Space group: Pmn2_1 (#31)

Basic Information

Formula
RbZr
Alex-ID
agm004458114
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
545.07
ų
Cell a
17.1205
Å
Cell b
3.3359
Å
Cell c
9.5437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZr
Rb
6.00 · 50.0%
Zr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7547
eV/atom
Formation energy
0.7547
eV/atom
Corrected total energy
-48.0381
eV
Raw total energy
-48.0381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.7346
Total magnetisation
2.2635
μB

Additional Information

Prototype ID

AB_2943_spg31

Decomposition

Zr Rb

Computed at

2022-05-30 11:40:09.912375

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: agm004458114).

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 agm004458114
data_agm004458114
_cell_length_a     17.12047
_cell_length_b     3.33592
_cell_length_c     9.54372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       545.06624
_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 0.78093 0.50396 0.73011 1.00000
  Rb2 Rb 0.71907 0.49604 0.23011 1.00000
  Rb3 Rb 0.21907 0.50396 0.73011 1.00000
  Rb4 Rb 0.28093 0.49604 0.23011 1.00000
  Rb5 Rb 0.00000 0.51961 0.05581 1.00000
  Rb6 Rb 0.50000 0.48039 0.55581 1.00000
  Zr1 Zr 0.91715 0.01539 0.42522 1.00000
  Zr2 Zr 0.58285 0.98461 0.92522 1.00000
  Zr3 Zr 0.08285 0.01539 0.42522 1.00000
  Zr4 Zr 0.41715 0.98461 0.92522 1.00000
  Zr5 Zr 0.00000 0.51587 0.63553 1.00000
  Zr6 Zr 0.50000 0.48413 0.13553 1.00000
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