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BaMgCd

Alexandria ALEX

Alex-ID: agm070437589 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
BaMgCd
Alex-ID
agm070437589
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
193.85
ų
Cell a
6.4838
Å
Cell b
6.4838
Å
Cell c
6.4838
Å
α angle
120.36
°
β angle
118.85
°
γ angle
90.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgCd
Ba
2.00 · 33.3%
Mg
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-10.0771
eV
Raw total energy
-10.0771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
7.3610
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ba2Mg17 BaMg9Cd2 BaCd

Computed at

2025-04-14 11:45:08

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: agm070437589).

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 agm070437589
data_agm070437589
_cell_length_a     6.48382
_cell_length_b     6.48382
_cell_length_c     6.48382
_cell_angle_alpha  120.35659
_cell_angle_beta   118.84621
_cell_angle_gamma  90.69671
_cell_volume       193.84716
_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 0.62220 0.37220 0.25000 1.00000
  Ba2 Ba 0.37780 0.62780 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
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