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Rb2MgCdBi2

Alexandria ALEX

Alex-ID: agm044762444 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2MgCdBi2
Alex-ID
agm044762444
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
447.30
ų
Cell a
10.2098
Å
Cell b
10.2098
Å
Cell c
10.2098
Å
α angle
139.26
°
β angle
139.44
°
γ angle
58.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgCdBi2
Rb
4.00 · 33.3%
Mg
2.00 · 16.7%
Cd
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3925
eV/atom
Corrected total energy
-29.1387
eV
Raw total energy
-29.1387
eV

Electronic Structure

Indirect band gap
0.0053
eV
Direct band gap
0.0053
eV
DOS at Fermi level
1.2291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_290_spg72

Decomposition

Rb2MgCdBi2

Computed at

2024-11-07 22:36:04.781377

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: agm044762444).

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 agm044762444
data_agm044762444
_cell_length_a     10.20977
_cell_length_b     10.20977
_cell_length_c     10.20977
_cell_angle_alpha  139.26266
_cell_angle_beta   139.44428
_cell_angle_gamma  58.83641
_cell_volume       447.30435
_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 0.08945 0.32848 0.76096 1.00000
  Rb2 Rb 0.91055 0.67152 0.23904 1.00000
  Rb3 Rb 0.43248 0.17152 0.26096 1.00000
  Rb4 Rb 0.56752 0.82848 0.73904 1.00000
  Mg1 Mg 0.00000 0.75000 0.75000 1.00000
  Mg2 Mg 0.00000 0.25000 0.25000 1.00000
  Cd1 Cd 0.50000 0.75000 0.25000 1.00000
  Cd2 Cd 0.50000 0.25000 0.75000 1.00000
  Bi1 Bi 0.65776 0.40028 0.25749 1.00000
  Bi2 Bi 0.14279 0.90028 0.24251 1.00000
  Bi3 Bi 0.85721 0.09972 0.75749 1.00000
  Bi4 Bi 0.34224 0.59972 0.74251 1.00000
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