Navigation

HEAS Data Platform · Materials Science Database

Ba2(MgCd2)3

Alexandria ALEX

Alex-ID: agm005607612 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2(MgCd2)3
Alex-ID
agm005607612
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
337.85
ų
Cell a
4.7077
Å
Cell b
8.4904
Å
Cell c
8.4904
Å
α angle
95.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(MgCd2)3
Ba
2.00 · 18.2%
Mg
3.00 · 27.3%
Cd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.1468
eV/atom
Corrected total energy
-15.7851
eV
Raw total energy
-15.7851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
7.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_364_spg65

Decomposition

Ba(Mg3Cd2)2 Ba3Mg2Cd9 BaMg9Cd2

Computed at

2023-06-12 16:04:33.334479

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: agm005607612).

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 agm005607612
data_agm005607612
_cell_length_a     4.70773
_cell_length_b     8.49036
_cell_length_c     8.49036
_cell_angle_alpha  95.41852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.84598
_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 0.29204 0.70796 1.00000
  Ba2 Ba 0.00000 0.70796 0.29204 1.00000
  Mg1 Mg 0.00000 0.19551 0.19551 1.00000
  Mg2 Mg 0.00000 0.80449 0.80449 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.37791 0.37791 1.00000
  Cd2 Cd 0.50000 0.62209 0.62209 1.00000
  Cd3 Cd 0.50000 0.03661 0.34322 1.00000
  Cd4 Cd 0.50000 0.96339 0.65678 1.00000
  Cd5 Cd 0.50000 0.34322 0.03661 1.00000
  Cd6 Cd 0.50000 0.65678 0.96339 1.00000
Get direct link