Navigation

HEAS Data Platform · Materials Science Database

Ba(MgCd3)3

Alexandria ALEX

Alex-ID: agm006016444 · Space group: C2/m (#12)

Basic Information

Formula
Ba(MgCd3)3
Alex-ID
agm006016444
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.90
ų
Cell a
6.0303
Å
Cell b
7.8067
Å
Cell c
7.8337
Å
α angle
81.44
°
β angle
67.36
°
γ angle
67.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(MgCd3)3
Ba
1.00 · 7.7%
Mg
3.00 · 23.1%
Cd
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-17.1482
eV
Raw total energy
-17.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
5.2675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

BaMg3Cd8 BaMg2Cd9 MgCd

Computed at

2023-08-09 21:02:55.455218

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: agm006016444).

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 agm006016444
data_agm006016444
_cell_length_a     6.03028
_cell_length_b     7.80674
_cell_length_c     7.83373
_cell_angle_alpha  81.44153
_cell_angle_beta   67.36295
_cell_angle_gamma  67.25381
_cell_volume       313.90401
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.71840 0.77906 0.77718 1.00000
  Cd2 Cd 0.28160 0.22094 0.22282 1.00000
  Cd3 Cd 0.50442 0.22094 0.77718 1.00000
  Cd4 Cd 0.49558 0.77906 0.22282 1.00000
  Cd5 Cd 0.64276 0.35115 0.35485 1.00000
  Cd6 Cd 0.35724 0.64885 0.64515 1.00000
  Cd7 Cd 0.00239 0.64885 0.35485 1.00000
  Cd8 Cd 0.99761 0.35115 0.64515 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
Get direct link