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RbNd(GeI4)2

Alexandria ALEX

Alex-ID: agm004898511 · Space group: P-1 (#2)

Basic Information

Formula
RbNd(GeI4)2
Alex-ID
agm004898511
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
575.65
ų
Cell a
7.8676
Å
Cell b
7.4202
Å
Cell c
10.0367
Å
α angle
83.78
°
β angle
82.96
°
γ angle
84.04
°

Composition

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

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.8149
eV/atom
Corrected total energy
-37.1542
eV
Raw total energy
-37.1542
eV

Electronic Structure

Indirect band gap
2.2310
eV
Direct band gap
2.2568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_411_spg2

Decomposition

Rb2NdI5 NdI3 GeI2

Computed at

2023-01-01 22:26:05.846766

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: agm004898511).

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 agm004898511
data_agm004898511
_cell_length_a     7.86755
_cell_length_b     7.42021
_cell_length_c     10.03674
_cell_angle_alpha  83.78341
_cell_angle_beta   82.95575
_cell_angle_gamma  84.03737
_cell_volume       575.64904
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.46366 0.44795 0.73831 1.00000
  Ge2 Ge 0.53634 0.55205 0.26169 1.00000
  I1 I 0.16888 0.73687 0.22268 1.00000
  I2 I 0.67556 0.77167 0.03330 1.00000
  I3 I 0.83395 0.25720 0.21760 1.00000
  I4 I 0.83112 0.26313 0.77732 1.00000
  I5 I 0.32444 0.22833 0.96670 1.00000
  I6 I 0.16605 0.74280 0.78240 1.00000
  I7 I 0.62670 0.72685 0.46280 1.00000
  I8 I 0.37330 0.27315 0.53720 1.00000
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