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RbZn2H7

Alexandria ALEX

Alex-ID: agm006201610 · Space group: C2/m (#12)

Basic Information

Formula
RbZn2H7
Alex-ID
agm006201610
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.76
ų
Cell a
6.8900
Å
Cell b
6.8822
Å
Cell c
5.0449
Å
α angle
122.07
°
β angle
57.78
°
γ angle
97.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.0388
eV/atom
Corrected total energy
-26.5899
eV
Raw total energy
-26.5899
eV

Electronic Structure

Indirect band gap
0.8897
eV
Direct band gap
0.8897
eV
DOS at Fermi level
-0.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_928_spg12

Decomposition

RbZn2H5 RbH9 ZnH2

Computed at

2023-12-28 21:02:50

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: agm006201610).

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 agm006201610
data_agm006201610
_cell_length_a     6.89001
_cell_length_b     6.88221
_cell_length_c     5.04491
_cell_angle_alpha  122.06749
_cell_angle_beta   57.77904
_cell_angle_gamma  97.70245
_cell_volume       167.75553
_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
  H1 H 0.03804 0.85451 0.43363 1.00000
  H2 H 0.90837 0.85665 0.55985 1.00000
  H3 H 0.47219 0.42058 0.55994 1.00000
  H4 H 0.15674 0.17327 0.21291 1.00000
  H5 H 0.47346 0.85586 0.49680 1.00000
  H6 H 0.47423 0.29116 0.43370 1.00000
  H7 H 0.78957 0.53811 0.78090 1.00000
  Zn1 Zn 0.37443 0.95508 0.94784 1.00000
  Zn2 Zn 0.57211 0.75656 0.04581 1.00000
  Rb1 Rb 0.97325 0.35560 0.99677 1.00000
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