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RbCd2As

Alexandria ALEX

Alex-ID: agm005777040 · Space group: P4/nmm (#129)

Basic Information

Formula
RbCd2As
Alex-ID
agm005777040
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
246.86
ų
Cell a
4.5963
Å
Cell b
4.5963
Å
Cell c
11.6851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd2As
Rb
2.00 · 25.0%
Cd
4.00 · 50.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-16.6327
eV
Raw total energy
-16.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0616
eV
DOS at Fermi level
1.4458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_54_spg129

Decomposition

RbCdAs Cd

Computed at

2023-07-11 19:13:29.833614

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: agm005777040).

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 agm005777040
data_agm005777040
_cell_length_a     4.59633
_cell_length_b     4.59633
_cell_length_c     11.68507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.86126
_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 0.50000 0.00000 0.24515 1.00000
  Rb2 Rb 0.00000 0.50000 0.75485 1.00000
  Cd1 Cd 0.50000 0.00000 0.93903 1.00000
  Cd2 Cd 0.00000 0.50000 0.06097 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.64144 1.00000
  As2 As 0.00000 0.50000 0.35856 1.00000
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