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Rb2CrH7

Alexandria ALEX

Alex-ID: agm006459949 · Space group: C2/c (#15)

Basic Information

Formula
Rb2CrH7
Alex-ID
agm006459949
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.16
ų
Cell a
6.9869
Å
Cell b
6.9869
Å
Cell c
6.5355
Å
α angle
62.93
°
β angle
62.93
°
γ angle
53.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrH7
Rb
4.00 · 20.0%
Cr
2.00 · 10.0%
H
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-71.1432
eV
Raw total energy
-71.1432
eV

Electronic Structure

Indirect band gap
1.0533
eV
Direct band gap
1.1028
eV
DOS at Fermi level
-0.0255
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C7_90_spg15

Decomposition

Rb3CrH8 RbH7 CrH

Computed at

2024-02-29 00:40:31.627987

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: agm006459949).

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 agm006459949
data_agm006459949
_cell_length_a     6.98688
_cell_length_b     6.98688
_cell_length_c     6.53550
_cell_angle_alpha  62.92918
_cell_angle_beta   62.92918
_cell_angle_gamma  53.70182
_cell_volume       221.16304
_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 0.64449 0.69357 0.34957 1.00000
  Rb2 Rb 0.69357 0.64449 0.84957 1.00000
  Rb3 Rb 0.30643 0.35551 0.15043 1.00000
  Rb4 Rb 0.35551 0.30643 0.65043 1.00000
  Cr1 Cr 0.98577 0.01423 0.75000 1.00000
  Cr2 Cr 0.01423 0.98577 0.25000 1.00000
  H1 H 0.74768 0.96890 0.91158 1.00000
  H2 H 0.96890 0.74768 0.41158 1.00000
  H3 H 0.14029 0.96717 0.45586 1.00000
  H4 H 0.28239 0.90629 0.69931 1.00000
  H5 H 0.72471 0.27529 0.75000 1.00000
  H6 H 0.96717 0.14029 0.95586 1.00000
  H7 H 0.09371 0.71761 0.80069 1.00000
  H8 H 0.90629 0.28239 0.19931 1.00000
  H9 H 0.03283 0.85971 0.04414 1.00000
  H10 H 0.27529 0.72471 0.25000 1.00000
  H11 H 0.71761 0.09371 0.30069 1.00000
  H12 H 0.85971 0.03283 0.54414 1.00000
  H13 H 0.03110 0.25232 0.58842 1.00000
  H14 H 0.25232 0.03110 0.08842 1.00000
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