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RbCdGeAs2

Alexandria ALEX

Alex-ID: agm005223593 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbCdGeAs2
Alex-ID
agm005223593
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
582.20
ų
Cell a
8.4770
Å
Cell b
8.6757
Å
Cell c
8.8945
Å
α angle
70.79
°
β angle
75.48
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdGeAs2
Rb
4.00 · 20.0%
Cd
4.00 · 20.0%
Ge
4.00 · 20.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3112
eV/atom
Corrected total energy
-69.4540
eV
Raw total energy
-69.4540
eV

Electronic Structure

Indirect band gap
0.7076
eV
Direct band gap
0.7724
eV
DOS at Fermi level
-0.0922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2091_spg2

Decomposition

RbCdGeAs2

Computed at

2023-05-08 01:42:43.524701

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: agm005223593).

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 agm005223593
data_agm005223593
_cell_length_a     8.47705
_cell_length_b     8.67566
_cell_length_c     8.89445
_cell_angle_alpha  70.79484
_cell_angle_beta   75.48068
_cell_angle_gamma  73.07032
_cell_volume       582.20467
_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 0.45284 0.76503 0.32061 1.00000
  Rb2 Rb 0.54716 0.23497 0.67939 1.00000
  Rb3 Rb 0.43831 0.80153 0.81341 1.00000
  Rb4 Rb 0.56169 0.19847 0.18659 1.00000
  Cd1 Cd 0.99384 0.89846 0.68906 1.00000
  Cd2 Cd 0.00616 0.10154 0.31094 1.00000
  Cd3 Cd 0.96509 0.81869 0.17087 1.00000
  Cd4 Cd 0.03491 0.18131 0.82913 1.00000
  Ge1 Ge 0.95843 0.58744 0.59739 1.00000
  Ge2 Ge 0.04157 0.41256 0.40261 1.00000
  Ge3 Ge 0.15297 0.44894 0.97560 1.00000
  Ge4 Ge 0.84703 0.55106 0.02440 1.00000
  As1 As 0.80500 0.87372 0.46391 1.00000
  As2 As 0.19500 0.12628 0.53609 1.00000
  As3 As 0.78255 0.40619 0.31634 1.00000
  As4 As 0.21745 0.59381 0.68366 1.00000
  As5 As 0.76530 0.86400 0.96267 1.00000
  As6 As 0.23470 0.13600 0.03733 1.00000
  As7 As 0.76602 0.44736 0.82934 1.00000
  As8 As 0.23398 0.55264 0.17066 1.00000
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