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RbEr(GeI4)2

Alexandria ALEX

Alex-ID: agm004898516 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbEr(GeI4)2
Alex-ID
agm004898516
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
594.20
ų
Cell a
7.8773
Å
Cell b
7.2201
Å
Cell c
10.5228
Å
α angle
91.81
°
β angle
88.36
°
γ angle
83.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbEr(GeI4)2
Rb
1.00 · 8.3%
Er
1.00 · 8.3%
Ge
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.8040
eV/atom
Corrected total energy
-36.8147
eV
Raw total energy
-36.8147
eV

Electronic Structure

Indirect band gap
2.3119
eV
Direct band gap
2.3620
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Rb3ErI6 ErI3 GeI2

Computed at

2023-01-01 22:26:05.294764

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: agm004898516).

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 agm004898516
data_agm004898516
_cell_length_a     7.87732
_cell_length_b     7.22006
_cell_length_c     10.52284
_cell_angle_alpha  91.81003
_cell_angle_beta   88.35593
_cell_angle_gamma  83.64361
_cell_volume       594.19581
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.43643 0.43718 0.79731 1.00000
  Ge2 Ge 0.56357 0.56282 0.20269 1.00000
  I1 I 0.18016 0.77213 0.19608 1.00000
  I2 I 0.69050 0.77577 0.01157 1.00000
  I3 I 0.85807 0.26693 0.21580 1.00000
  I4 I 0.81984 0.22787 0.80392 1.00000
  I5 I 0.30950 0.22423 0.98843 1.00000
  I6 I 0.14193 0.73307 0.78420 1.00000
  I7 I 0.63087 0.74012 0.41777 1.00000
  I8 I 0.36913 0.25988 0.58223 1.00000
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