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RbGeAs

Alexandria ALEX

Alex-ID: agm005642185 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
RbGeAs
Alex-ID
agm005642185
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.78
ų
Cell a
5.4865
Å
Cell b
5.3210
Å
Cell c
7.5022
Å
α angle
110.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeAs
Rb
2.00 · 33.3%
Ge
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.1341
eV/atom
Corrected total energy
-21.2736
eV
Raw total energy
-21.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
2.3676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7591_spg65

Decomposition

Rb2GeAs2 Ge

Computed at

2023-06-17 10:52:46.784170

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: agm005642185).

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 agm005642185
data_agm005642185
_cell_length_a     5.48647
_cell_length_b     5.32104
_cell_length_c     7.50224
_cell_angle_alpha  110.77074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.78373
_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 0.15373 0.30747 1.00000
  Rb2 Rb 0.00000 0.84627 0.69253 1.00000
  Ge1 Ge 0.50000 0.77743 0.00000 1.00000
  Ge2 Ge 0.50000 0.22257 1.00000 1.00000
  As1 As 0.50000 0.64152 0.28305 1.00000
  As2 As 0.50000 0.35848 0.71695 1.00000
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