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Ba(MgCd3)2

Alexandria ALEX

Alex-ID: agm005604409 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba(MgCd3)2
Alex-ID
agm005604409
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
233.74
ų
Cell a
3.3166
Å
Cell b
9.0210
Å
Cell c
9.0210
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(MgCd3)2
Ba
1.00 · 11.1%
Mg
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.0596
eV/atom
Corrected total energy
-11.1894
eV
Raw total energy
-11.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.1959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

BaMg3Cd8 Ba3Cd11 Ba2Mg5Cd12

Computed at

2023-07-08 14:41:44.753070

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: agm005604409).

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 agm005604409
data_agm005604409
_cell_length_a     3.31661
_cell_length_b     9.02101
_cell_length_c     9.02102
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00001
_cell_volume       233.74159
_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 0.00000 0.00000 1.00000 1.00000
  Mg1 Mg 0.00000 0.33333 0.66667 1.00000
  Mg2 Mg 1.00000 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.34341 0.34341 1.00000
  Cd2 Cd 0.50000 0.65659 0.65659 1.00000
  Cd3 Cd 0.50000 0.00000 0.65659 1.00000
  Cd4 Cd 0.50000 0.65659 1.00000 1.00000
  Cd5 Cd 0.50000 0.34341 0.00000 1.00000
  Cd6 Cd 0.50000 1.00000 0.34341 1.00000
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