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Ba2Mg5Cd12

Alexandria ALEX

Alex-ID: agm005677285 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Mg5Cd12
Alex-ID
agm005677285
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
473.63
ų
Cell a
7.8570
Å
Cell b
7.8570
Å
Cell c
7.8570
Å
α angle
82.52
°
β angle
82.52
°
γ angle
82.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg5Cd12
Ba
2.00 · 10.5%
Mg
5.00 · 26.3%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2141
eV/atom
Corrected total energy
-26.9690
eV
Raw total energy
-26.9690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
8.5478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Ba2Mg5Cd12

Computed at

2023-06-25 23:00:53.437871

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: agm005677285).

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 agm005677285
data_agm005677285
_cell_length_a     7.85700
_cell_length_b     7.85700
_cell_length_c     7.85700
_cell_angle_alpha  82.51657
_cell_angle_beta   82.51658
_cell_angle_gamma  82.51657
_cell_volume       473.62838
_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
  Ba1 Ba 0.65838 0.65838 0.65838 1.00000
  Ba2 Ba 0.34162 0.34162 0.34162 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.89998 0.89998 0.89998 1.00000
  Mg5 Mg 0.10002 0.10002 0.10002 1.00000
  Cd1 Cd 0.28903 0.71097 1.00000 1.00000
  Cd2 Cd 0.71097 0.00000 0.28903 1.00000
  Cd3 Cd 0.00000 0.28903 0.71097 1.00000
  Cd4 Cd 0.71097 0.28903 0.00000 1.00000
  Cd5 Cd 0.28903 1.00000 0.71097 1.00000
  Cd6 Cd 1.00000 0.71097 0.28903 1.00000
  Cd7 Cd 0.35104 0.35104 0.85114 1.00000
  Cd8 Cd 0.35104 0.85114 0.35104 1.00000
  Cd9 Cd 0.85114 0.35104 0.35104 1.00000
  Cd10 Cd 0.64896 0.14886 0.64896 1.00000
  Cd11 Cd 0.64896 0.64896 0.14886 1.00000
  Cd12 Cd 0.14886 0.64896 0.64896 1.00000
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