Navigation

HEAS Data Platform · Materials Science Database

Rb2CaMgBi2

Alexandria ALEX

Alex-ID: agm062013519 · Space group: Ibam (#72)

Basic Information

Formula
Rb2CaMgBi2
Alex-ID
agm062013519
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
485.81
ų
Cell a
7.4380
Å
Cell b
7.4811
Å
Cell c
10.1974
Å
α angle
111.52
°
β angle
111.33
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaMgBi2
Rb
4.00 · 33.3%
Ca
2.00 · 16.7%
Mg
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.5805
eV/atom
Corrected total energy
-33.5539
eV
Raw total energy
-33.5539
eV

Electronic Structure

Indirect band gap
0.6323
eV
Direct band gap
0.6794
eV
DOS at Fermi level
-0.4727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

RbCaBi RbMgBi

Computed at

2024-12-22 09:25:14

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: agm062013519).

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 agm062013519
data_agm062013519
_cell_length_a     7.43802
_cell_length_b     7.48106
_cell_length_c     10.19740
_cell_angle_alpha  111.52458
_cell_angle_beta   111.33271
_cell_angle_gamma  90.00674
_cell_volume       485.80918
_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 0.43867 0.17682 0.35443 1.00000
  Rb2 Rb 0.56133 0.82318 0.64557 1.00000
  Rb3 Rb 0.08490 0.32307 0.64541 1.00000
  Rb4 Rb 0.91510 0.67693 0.35459 1.00000
  Ca1 Ca 0.99985 0.74999 0.99996 1.00000
  Ca2 Ca 0.00015 0.25001 0.00004 1.00000
  Mg1 Mg 0.50003 0.75003 0.00006 1.00000
  Mg2 Mg 0.49997 0.24997 0.99994 1.00000
  Bi1 Bi 0.83168 0.09829 0.19645 1.00000
  Bi2 Bi 0.36429 0.59830 0.19652 1.00000
  Bi3 Bi 0.63571 0.40170 0.80348 1.00000
  Bi4 Bi 0.16832 0.90171 0.80355 1.00000
Get direct link