Navigation

HEAS Data Platform · Materials Science Database

RbZn2H8Se

Alexandria ALEX

Alex-ID: agm007441626 · Space group: P-1 (#2)

Basic Information

Formula
RbZn2H8Se
Alex-ID
agm007441626
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.14
ų
Cell a
4.9749
Å
Cell b
6.3049
Å
Cell c
6.3344
Å
α angle
74.46
°
β angle
69.11
°
γ angle
96.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZn2H8Se
Rb
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.1095
eV/atom
Corrected total energy
-34.2467
eV
Raw total energy
-34.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1308_spg12

Decomposition

RbH9 Rb2Zn3Se4 ZnH2 H2

Computed at

2024-02-07 22:13:06

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: agm007441626).

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 agm007441626
data_agm007441626
_cell_length_a     4.97487
_cell_length_b     6.30485
_cell_length_c     6.33437
_cell_angle_alpha  74.45830
_cell_angle_beta   69.10821
_cell_angle_gamma  96.26970
_cell_volume       174.14489
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.81239 0.00058 0.69117 1.00000
  Zn2 Zn 0.18761 0.99942 0.30883 1.00000
  H1 H 0.53229 0.98682 0.21774 1.00000
  H2 H 0.26299 0.61140 0.97616 1.00000
  H3 H 0.75276 0.51537 0.98551 1.00000
  H4 H 0.46771 0.01318 0.78226 1.00000
  H5 H 0.24724 0.48463 0.01449 1.00000
  H6 H 0.73701 0.38860 0.02384 1.00000
  H7 H 0.06824 0.21255 0.42671 1.00000
  H8 H 0.93176 0.78745 0.57329 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link