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RbMnHgI4

Alexandria ALEX

Alex-ID: agm005055165 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbMnHgI4
Alex-ID
agm005055165
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
699.59
ų
Cell a
8.3075
Å
Cell b
8.7571
Å
Cell c
9.6185
Å
α angle
90.00
°
β angle
91.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnHgI4
Rb
2.00 · 14.3%
Mn
2.00 · 14.3%
Hg
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.6014
eV/atom
Corrected total energy
-41.8174
eV
Raw total energy
-41.8174
eV

Electronic Structure

Indirect band gap
0.0584
eV
Direct band gap
0.1637
eV
DOS at Fermi level
4.6283
Total magnetisation
8.0688
μB

Additional Information

Prototype ID

ABCD4_649_spg11

Decomposition

Rb2MnI4 MnI2 HgI

Computed at

2022-07-15 16:24:56.704371

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: agm005055165).

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 agm005055165
data_agm005055165
_cell_length_a     8.30749
_cell_length_b     8.75710
_cell_length_c     9.61850
_cell_angle_alpha  90.00000
_cell_angle_beta   91.17417
_cell_angle_gamma  90.00000
_cell_volume       699.59422
_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 0.80689 0.75000 0.44584 1.00000
  Rb2 Rb 0.19311 0.25000 0.55416 1.00000
  Mn1 Mn 0.27906 0.75000 0.28677 1.00000
  Mn2 Mn 0.72094 0.25000 0.71323 1.00000
  Hg1 Hg 0.60644 0.75000 0.82004 1.00000
  Hg2 Hg 0.39356 0.25000 0.17996 1.00000
  I1 I 0.89733 0.49913 0.75702 1.00000
  I2 I 0.10267 0.99913 0.24298 1.00000
  I3 I 0.10267 0.50087 0.24298 1.00000
  I4 I 0.89733 0.00087 0.75702 1.00000
  I5 I 0.54479 0.75000 0.13666 1.00000
  I6 I 0.45521 0.25000 0.86334 1.00000
  I7 I 0.36379 0.75000 0.55845 1.00000
  I8 I 0.63621 0.25000 0.44155 1.00000
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