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RbMn2H7

Alexandria ALEX

Alex-ID: agm006201694 · Space group: I4mm (#107)

Basic Information

Formula
RbMn2H7
Alex-ID
agm006201694
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
79.00
ų
Cell a
3.1194
Å
Cell b
4.4009
Å
Cell c
8.4549
Å
α angle
90.16
°
β angle
79.34
°
γ angle
135.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn2H7
H
7.00 · 70.0%
Mn
2.00 · 20.0%
Rb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-41.9136
eV
Raw total energy
-41.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
3.3745
Total magnetisation
4.7730
μB

Additional Information

Prototype ID

AB2C7_552_spg139

Decomposition

Rb2MnH6 RbH7 Mn4H3

Computed at

2023-11-21 12:44:38

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: agm006201694).

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 agm006201694
data_agm006201694
_cell_length_a     3.11944
_cell_length_b     4.40092
_cell_length_c     8.45494
_cell_angle_alpha  90.15531
_cell_angle_beta   79.33610
_cell_angle_gamma  135.18218
_cell_volume       79.00476
_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 0.23209 0.70983 0.23704 1.00000
  H2 H 0.78918 0.98883 0.68130 1.00000
  H3 H 0.18138 0.93583 0.78987 1.00000
  H4 H 0.99947 0.09350 0.46966 1.00000
  H5 H 0.00079 0.59430 0.46870 1.00000
  H6 H 0.23210 0.20937 0.23640 1.00000
  H7 H 0.78937 0.48894 0.68221 1.00000
  Mn1 Mn 0.37772 0.03295 0.59365 1.00000
  Mn2 Mn 0.62384 0.65557 0.34490 1.00000
  Rb1 Rb 0.00645 0.34827 0.96444 1.00000
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