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Rb2ZnGeTe4

Alexandria ALEX

Alex-ID: agm025201598 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2ZnGeTe4
Alex-ID
agm025201598
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
631.07
ų
Cell a
14.4013
Å
Cell b
12.6779
Å
Cell c
8.3435
Å
α angle
83.77
°
β angle
61.06
°
γ angle
35.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnGeTe4
Rb
4.00 · 25.0%
Zn
2.00 · 12.5%
Ge
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6056
eV/atom
Corrected total energy
-50.4844
eV
Raw total energy
-50.4844
eV

Electronic Structure

Indirect band gap
0.7822
eV
Direct band gap
0.7822
eV
DOS at Fermi level
-0.0931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2ZnGeTe4

Computed at

2024-10-26 08:38:46.687037

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: agm025201598).

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 agm025201598
data_agm025201598
_cell_length_a     14.40132
_cell_length_b     12.67794
_cell_length_c     8.34350
_cell_angle_alpha  83.77328
_cell_angle_beta   61.06132
_cell_angle_gamma  35.16540
_cell_volume       631.07098
_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 0.31353 0.31353 0.68647 1.00000
  Rb2 Rb 0.68647 0.68647 0.31353 1.00000
  Rb3 Rb 0.93647 0.93647 0.56353 1.00000
  Rb4 Rb 0.56353 0.56353 0.93647 1.00000
  Zn1 Zn 0.25000 0.25000 0.25000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.75000 0.75000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.22539 0.89548 0.58392 1.00000
  Te2 Te 0.29520 0.58392 0.89548 1.00000
  Te3 Te 0.58392 0.29520 0.22539 1.00000
  Te4 Te 0.89548 0.22539 0.29520 1.00000
  Te5 Te 0.02461 0.35452 0.66608 1.00000
  Te6 Te 0.95480 0.66608 0.35452 1.00000
  Te7 Te 0.66608 0.95480 0.02461 1.00000
  Te8 Te 0.35452 0.02461 0.95480 1.00000
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