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RbZrIn

Alexandria ALEX

Alex-ID: agm003136002 · Space group: P1 (#1)

Basic Information

Formula
RbZrIn
Alex-ID
agm003136002
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.53
ų
Cell a
5.2546
Å
Cell b
4.3895
Å
Cell c
12.1766
Å
α angle
89.55
°
β angle
99.02
°
γ angle
114.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZrIn
Rb
2.00 · 33.3%
Zr
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4081
eV/atom
Formation energy
0.2048
eV/atom
Corrected total energy
-23.3416
eV
Raw total energy
-23.3416
eV

Electronic Structure

Indirect band gap
0.0054
eV
Direct band gap
0.0809
eV
DOS at Fermi level
0.7406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_660_spg8

Decomposition

ZrIn Rb

Computed at

2015-06-16 13:17:55

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: agm003136002).

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 agm003136002
data_agm003136002
_cell_length_a     5.25459
_cell_length_b     4.38954
_cell_length_c     12.17662
_cell_angle_alpha  89.55251
_cell_angle_beta   99.01882
_cell_angle_gamma  114.67837
_cell_volume       251.52901
_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 0.95796 0.22472 0.45371 1.00000
  Rb2 Rb 0.63912 0.57914 0.78901 1.00000
  Zr1 Zr 0.32384 0.91749 0.01590 1.00000
  Zr2 Zr 0.61683 0.56079 0.16255 1.00000
  In1 In 0.95618 0.23280 0.06635 1.00000
  In2 In 0.26082 0.88091 0.25376 1.00000
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