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Ba8Mg4Cd

Alexandria ALEX

Alex-ID: agm097909863 · Space group: P1 (#1)

Basic Information

Formula
Ba8Mg4Cd
Alex-ID
agm097909863
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
628.62
ų
Cell a
4.9287
Å
Cell b
11.8129
Å
Cell c
11.6274
Å
α angle
68.22
°
β angle
89.63
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Mg4Cd
Ba
8.00 · 61.5%
Mg
4.00 · 30.8%
Cd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-22.5719
eV
Raw total energy
-22.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
17.1864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Ba2Cd BaMg2 Ba

Computed at

2025-06-16 16:38:12

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: agm097909863).

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 agm097909863
data_agm097909863
_cell_length_a     4.92871
_cell_length_b     11.81287
_cell_length_c     11.62738
_cell_angle_alpha  68.21686
_cell_angle_beta   89.63166
_cell_angle_gamma  90.05824
_cell_volume       628.61608
_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 0.34692 0.13193 0.21682 1.00000
  Ba2 Ba 0.34627 0.58733 0.12043 1.00000
  Ba3 Ba 0.34220 0.77075 0.60361 1.00000
  Ba4 Ba 0.34204 0.13007 0.68081 1.00000
  Ba5 Ba 0.84424 0.79762 0.27925 1.00000
  Ba6 Ba 0.84084 0.34993 0.39088 1.00000
  Ba7 Ba 0.35871 0.39464 0.82588 1.00000
  Ba8 Ba 0.84599 0.83163 0.87433 1.00000
  Mg1 Mg 0.85076 0.12775 0.96103 1.00000
  Mg2 Mg 0.85214 0.38124 0.05714 1.00000
  Mg3 Mg 0.33767 0.53040 0.47350 1.00000
  Mg4 Mg 0.84389 0.01009 0.49920 1.00000
  Cd1 Cd 0.34834 0.95662 0.01712 1.00000
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