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Ba3Mg7Cd4

Alexandria ALEX

Alex-ID: agm005698017 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Mg7Cd4
Alex-ID
agm005698017
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.68
ų
Cell a
5.1617
Å
Cell b
9.5841
Å
Cell c
9.7210
Å
α angle
65.43
°
β angle
74.60
°
γ angle
74.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mg7Cd4
Ba
3.00 · 21.4%
Mg
7.00 · 50.0%
Cd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.1734
eV/atom
Corrected total energy
-23.0520
eV
Raw total energy
-23.0520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
8.3396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

BaCd2 BaMg9Cd2 BaCd

Computed at

2023-06-29 16:54:40.741798

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: agm005698017).

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 agm005698017
data_agm005698017
_cell_length_a     5.16167
_cell_length_b     9.58406
_cell_length_c     9.72100
_cell_angle_alpha  65.43284
_cell_angle_beta   74.60389
_cell_angle_gamma  74.37834
_cell_volume       414.68463
_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 0.29712 0.20253 0.20323 1.00000
  Ba2 Ba 0.70288 0.79747 0.79677 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32956 0.82382 0.51706 1.00000
  Mg2 Mg 0.49825 0.18682 0.81667 1.00000
  Mg3 Mg 0.85727 0.35956 0.92590 1.00000
  Mg4 Mg 0.67044 0.17618 0.48294 1.00000
  Mg5 Mg 0.14273 0.64044 0.07410 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50175 0.81318 0.18333 1.00000
  Cd1 Cd 0.66035 0.47934 0.19996 1.00000
  Cd2 Cd 0.33965 0.52066 0.80004 1.00000
  Cd3 Cd 0.87292 0.91706 0.33709 1.00000
  Cd4 Cd 0.12708 0.08294 0.66291 1.00000
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