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Ba(Mg3Cd)3

Alexandria ALEX

Alex-ID: agm006016451 · Space group: C2/m (#12)

Basic Information

Formula
Ba(Mg3Cd)3
Alex-ID
agm006016451
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.56
ų
Cell a
5.9555
Å
Cell b
7.8862
Å
Cell c
7.9348
Å
α angle
82.12
°
β angle
67.96
°
γ angle
68.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Mg3Cd)3
Ba
1.00 · 7.7%
Mg
9.00 · 69.2%
Cd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-20.6208
eV
Raw total energy
-20.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.2754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Ba(Mg3Cd2)2 Mg3Cd BaMg9Cd2

Computed at

2023-08-09 22:34:12.752535

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: agm006016451).

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 agm006016451
data_agm006016451
_cell_length_a     5.95550
_cell_length_b     7.88618
_cell_length_c     7.93482
_cell_angle_alpha  82.12047
_cell_angle_beta   67.95862
_cell_angle_gamma  68.57359
_cell_volume       321.55717
_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 0.00000 1.00000
  Mg1 Mg 0.71743 0.77918 0.77621 1.00000
  Mg2 Mg 0.28257 0.22082 0.22379 1.00000
  Mg3 Mg 0.50636 0.22082 0.77621 1.00000
  Mg4 Mg 0.49364 0.77918 0.22379 1.00000
  Mg5 Mg 0.64997 0.35401 0.35769 1.00000
  Mg6 Mg 0.35003 0.64599 0.64231 1.00000
  Mg7 Mg 0.99235 0.64599 0.35769 1.00000
  Mg8 Mg 0.00765 0.35401 0.64231 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
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