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RbMn(GeCl4)2

Alexandria ALEX

Alex-ID: agm004898522 · Space group: P-1 (#2)

Basic Information

Formula
RbMn(GeCl4)2
Alex-ID
agm004898522
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.57
ų
Cell a
7.9634
Å
Cell b
5.9964
Å
Cell c
8.8341
Å
α angle
95.64
°
β angle
100.84
°
γ angle
66.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn(GeCl4)2
Rb
1.00 · 8.3%
Mn
1.00 · 8.3%
Ge
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-1.4586
eV/atom
Corrected total energy
-46.9057
eV
Raw total energy
-46.9057
eV

Electronic Structure

Indirect band gap
1.1287
eV
Direct band gap
1.1675
eV
DOS at Fermi level
-0.0090
Total magnetisation
3.9740
μB

Additional Information

Prototype ID

ABC2D8_479_spg2

Decomposition

RbGeCl3 GeCl4 MnCl2 GeCl2

Computed at

2022-12-20 16:05:51.906899

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: agm004898522).

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 agm004898522
data_agm004898522
_cell_length_a     7.96338
_cell_length_b     5.99639
_cell_length_c     8.83411
_cell_angle_alpha  95.64052
_cell_angle_beta   100.83710
_cell_angle_gamma  66.06293
_cell_volume       378.57012
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.33623 0.37609 0.83958 1.00000
  Ge2 Ge 0.66377 0.62391 0.16042 1.00000
  Cl1 Cl 0.22709 0.74541 0.17037 1.00000
  Cl2 Cl 0.73052 0.97862 0.14717 1.00000
  Cl3 Cl 0.00222 0.32135 0.16755 1.00000
  Cl4 Cl 0.77291 0.25459 0.82963 1.00000
  Cl5 Cl 0.26948 0.02138 0.85283 1.00000
  Cl6 Cl 0.99778 0.67865 0.83245 1.00000
  Cl7 Cl 0.70675 0.62938 0.42416 1.00000
  Cl8 Cl 0.29325 0.37062 0.57584 1.00000
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