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Ba12MgZn5

Alexandria ALEX

Alex-ID: agm006083293 · Space group: Immm (#71)

Basic Information

Formula
Ba12MgZn5
Alex-ID
agm006083293
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
809.79
ų
Cell a
10.1769
Å
Cell b
10.1769
Å
Cell c
10.1769
Å
α angle
107.05
°
β angle
112.12
°
γ angle
109.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12MgZn5
Ba
12.00 · 66.7%
Mg
1.00 · 5.6%
Zn
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.0731
eV/atom
Corrected total energy
-32.3741
eV
Raw total energy
-32.3741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_7_spg71

Decomposition

Ba2Zn BaMg2 Ba

Computed at

2023-08-10 16:09:27.061460

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: agm006083293).

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 agm006083293
data_agm006083293
_cell_length_a     10.17692
_cell_length_b     10.17692
_cell_length_c     10.17692
_cell_angle_alpha  107.05028
_cell_angle_beta   112.11564
_cell_angle_gamma  109.28772
_cell_volume       809.78907
_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 0.55858 0.82615 0.73242 1.00000
  Ba2 Ba 0.44142 0.17385 0.26758 1.00000
  Ba3 Ba 0.90627 0.17385 0.73242 1.00000
  Ba4 Ba 0.09373 0.82615 0.26758 1.00000
  Ba5 Ba 0.68773 0.66947 0.35720 1.00000
  Ba6 Ba 0.31227 0.33053 0.64280 1.00000
  Ba7 Ba 0.31227 0.66947 0.98174 1.00000
  Ba8 Ba 0.68773 0.33053 0.01826 1.00000
  Ba9 Ba 0.81800 0.57766 0.75967 1.00000
  Ba10 Ba 0.18200 0.42234 0.24033 1.00000
  Ba11 Ba 0.18200 0.94167 0.75967 1.00000
  Ba12 Ba 0.81800 0.05833 0.24033 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.65930 0.65930 1.00000 1.00000
  Zn2 Zn 0.34070 0.34070 0.00000 1.00000
  Zn3 Zn 0.50000 0.10704 0.60704 1.00000
  Zn4 Zn 0.50000 0.89296 0.39296 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
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