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Ba3(MgZn)4

Alexandria ALEX

Alex-ID: agm009065629 · Space group: Immm (#71)

Basic Information

Formula
Ba3(MgZn)4
Alex-ID
agm009065629
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.74
ų
Cell a
15.2160
Å
Cell b
15.2160
Å
Cell c
15.2160
Å
α angle
161.74
°
β angle
162.55
°
γ angle
25.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(MgZn)4
Ba
3.00 · 27.3%
Mg
4.00 · 36.4%
Zn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.1140
eV/atom
Corrected total energy
-18.5131
eV
Raw total energy
-18.5131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.2911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

BaMg9Zn2 BaMgZn BaMgZn4

Computed at

2024-05-27 14:58:34.426502

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: agm009065629).

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 agm009065629
data_agm009065629
_cell_length_a     15.21596
_cell_length_b     15.21596
_cell_length_c     15.21596
_cell_angle_alpha  161.74466
_cell_angle_beta   162.55479
_cell_angle_gamma  25.35472
_cell_volume       330.73721
_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 0.14832 0.64832 0.50000 1.00000
  Ba2 Ba 0.85168 0.35168 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.59721 0.09721 0.50000 1.00000
  Mg2 Mg 0.25057 0.25057 0.00000 1.00000
  Mg3 Mg 0.74943 0.74943 0.00000 1.00000
  Mg4 Mg 0.40279 0.90279 0.50000 1.00000
  Zn1 Zn 0.54632 0.54632 0.00000 1.00000
  Zn2 Zn 0.45368 0.45368 0.00000 1.00000
  Zn3 Zn 0.30560 0.80560 0.50000 1.00000
  Zn4 Zn 0.69440 0.19440 0.50000 1.00000
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