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Ba2(Mg2Cd3)3

Alexandria ALEX

Alex-ID: agm005655043 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ba2(Mg2Cd3)3
Alex-ID
agm005655043
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
481.01
ų
Cell a
6.1823
Å
Cell b
6.1823
Å
Cell c
14.5317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(Mg2Cd3)3
Ba
2.00 · 11.8%
Mg
6.00 · 35.3%
Cd
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.0935
eV/atom
Corrected total energy
-23.3152
eV
Raw total energy
-23.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
13.7438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Ba(Mg3Cd2)2 Ba3Mg2Cd9 Ba2Mg5Cd12

Computed at

2023-06-18 20:02:47.837046

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: agm005655043).

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 agm005655043
data_agm005655043
_cell_length_a     6.18232
_cell_length_b     6.18232
_cell_length_c     14.53172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       481.00561
_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 0.66739 1.00000
  Ba2 Ba 0.00000 0.00000 0.33261 1.00000
  Mg1 Mg 0.33333 0.66667 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.00000 1.00000
  Mg3 Mg 0.33333 0.66667 0.66469 1.00000
  Mg4 Mg 0.66667 0.33333 0.66469 1.00000
  Mg5 Mg 0.66667 0.33333 0.33531 1.00000
  Mg6 Mg 0.33333 0.66667 0.33531 1.00000
  Cd1 Cd 0.50000 0.00000 0.83327 1.00000
  Cd2 Cd 0.00000 0.50000 0.83327 1.00000
  Cd3 Cd 0.50000 0.50000 0.83327 1.00000
  Cd4 Cd 0.50000 0.00000 0.16673 1.00000
  Cd5 Cd 0.00000 0.50000 0.16673 1.00000
  Cd6 Cd 0.50000 0.50000 0.16673 1.00000
  Cd7 Cd 0.50000 0.00000 0.50000 1.00000
  Cd8 Cd 0.00000 0.50000 0.50000 1.00000
  Cd9 Cd 0.50000 0.50000 0.50000 1.00000
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