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Rb2CrH

Alexandria ALEX

Alex-ID: agm002839072 · Space group: I-42d (#122)

Basic Information

Formula
Rb2CrH
Alex-ID
agm002839072
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
342.60
ų
Cell a
8.5236
Å
Cell b
8.5236
Å
Cell c
7.6527
Å
α angle
56.16
°
β angle
56.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrH
Cr
2.00 · 25.0%
Rb
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7638
eV/atom
Formation energy
0.6492
eV/atom
Corrected total energy
-24.4028
eV
Raw total energy
-24.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3737
eV
DOS at Fermi level
0.7759
Total magnetisation
10.0674
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Rb Cr RbH

Computed at

2016-12-23 21:44:51

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: agm002839072).

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 agm002839072
data_agm002839072
_cell_length_a     8.52358
_cell_length_b     8.52358
_cell_length_c     7.65268
_cell_angle_alpha  56.15820
_cell_angle_beta   56.15820
_cell_angle_gamma  90.00000
_cell_volume       342.60226
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.52865 0.12500 0.25000 1.00000
  Rb2 Rb 0.22135 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.47135 0.75000 1.00000
  Rb4 Rb 0.87500 0.77865 0.75000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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