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Rb2GeTe4Pd

Alexandria ALEX

Alex-ID: agm004767367 · Space group: Fddd (#70)

Basic Information

Formula
Rb2GeTe4Pd
Alex-ID
agm004767367
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
602.42
ų
Cell a
7.6092
Å
Cell b
7.3657
Å
Cell c
13.1165
Å
α angle
81.38
°
β angle
73.14
°
γ angle
58.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GeTe4Pd
Rb
4.00 · 25.0%
Ge
2.00 · 12.5%
Te
8.00 · 50.0%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.4841
eV/atom
Corrected total energy
-56.3689
eV
Raw total energy
-56.3689
eV

Electronic Structure

Indirect band gap
0.1105
eV
Direct band gap
0.1415
eV
DOS at Fermi level
1.6551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

Te2Pd GePd Rb4GeTe4 Rb2GeTe3

Computed at

2022-07-14 08:49:24.437666

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: agm004767367).

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 agm004767367
data_agm004767367
_cell_length_a     7.60919
_cell_length_b     7.36571
_cell_length_c     13.11648
_cell_angle_alpha  81.38321
_cell_angle_beta   73.13832
_cell_angle_gamma  58.90038
_cell_volume       602.41657
_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 0.19043 0.00000 0.61914 1.00000
  Rb2 Rb 0.80957 1.00000 0.38086 1.00000
  Rb3 Rb 0.55957 0.50000 0.88086 1.00000
  Rb4 Rb 0.94043 0.50000 0.11914 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.25975 0.85447 0.12786 1.00000
  Te2 Te 0.24208 0.14553 0.87214 1.00000
  Te3 Te 0.88579 0.85447 0.87214 1.00000
  Te4 Te 0.61239 0.14553 0.12786 1.00000
  Te5 Te 0.49025 0.64553 0.37214 1.00000
  Te6 Te 0.50792 0.35447 0.62786 1.00000
  Te7 Te 0.86421 0.64553 0.62786 1.00000
  Te8 Te 0.13761 0.35447 0.37214 1.00000
  Pd1 Pd 0.75000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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