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RbMnHIrSeS

Alexandria ALEX

Alex-ID: agm006367242 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
RbMnHIrSeS
Alex-ID
agm006367242
Elements
6
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.77
ų
Cell a
3.9963
Å
Cell b
4.0978
Å
Cell c
7.7051
Å
α angle
100.35
°
β angle
104.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnHIrSeS
Rb
1.00 · 16.7%
Mn
1.00 · 16.7%
H
1.00 · 16.7%
Ir
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.5243
eV/atom
Corrected total energy
-33.0020
eV
Raw total energy
-32.3385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2574
eV
DOS at Fermi level
2.2506
Total magnetisation
4.0712
μB

Additional Information

Prototype ID

ABCDEF_541_spg1

Decomposition

RbHS Mn3Ir5 Rb(IrSe2)4 Rb2H7Ir Rb(MnSe2)4 Rb(MnS2)4

Computed at

2024-02-25 12:52:13

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: agm006367242).

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 agm006367242
data_agm006367242
_cell_length_a     3.99631
_cell_length_b     4.09784
_cell_length_c     7.70505
_cell_angle_alpha  100.34563
_cell_angle_beta   104.98209
_cell_angle_gamma  90.00050
_cell_volume       119.76554
_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 0.74265 0.69636 0.21137 1.00000
  Mn1 Mn 0.52195 0.99137 0.76778 1.00000
  H1 H 0.93046 0.82956 0.58392 1.00000
  Ir1 Ir 0.99789 0.57720 0.71949 1.00000
  Se1 Se 0.39910 0.31568 0.52142 1.00000
  S1 S 0.10823 0.10694 0.94097 1.00000
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