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Ba2Mg6Cd

Alexandria ALEX

Alex-ID: agm005752494 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Mg6Cd
Alex-ID
agm005752494
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.70
ų
Cell a
6.9806
Å
Cell b
6.5026
Å
Cell c
7.2673
Å
α angle
83.35
°
β angle
90.00
°
γ angle
122.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg6Cd
Ba
2.00 · 22.2%
Mg
6.00 · 66.7%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.0760
eV/atom
Corrected total energy
-15.0209
eV
Raw total energy
-15.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.4923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Ba2Mg17 BaMg2 BaCd

Computed at

2023-07-08 15:45:28.718596

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: agm005752494).

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 agm005752494
data_agm005752494
_cell_length_a     6.98061
_cell_length_b     6.50264
_cell_length_c     7.26728
_cell_angle_alpha  83.34689
_cell_angle_beta   90.00000
_cell_angle_gamma  122.46278
_cell_volume       275.69595
_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 0.66014 0.32027 0.12017 1.00000
  Ba2 Ba 0.33986 0.67973 0.87983 1.00000
  Mg1 Mg 0.84149 0.23259 0.63831 1.00000
  Mg2 Mg 0.87412 0.74825 0.67477 1.00000
  Mg3 Mg 0.39110 0.23259 0.63831 1.00000
  Mg4 Mg 0.15851 0.76741 0.36169 1.00000
  Mg5 Mg 0.12588 0.25175 0.32523 1.00000
  Mg6 Mg 0.60890 0.76741 0.36169 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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