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Mg3(Zn2Bi)2

Alexandria ALEX

Alex-ID: agm012835944 · Space group: Fmmm (#69)

Basic Information

Formula
Mg3(Zn2Bi)2
Alex-ID
agm012835944
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
197.33
ų
Cell a
8.3222
Å
Cell b
7.0546
Å
Cell c
6.0298
Å
α angle
78.57
°
β angle
56.19
°
γ angle
45.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(Zn2Bi)2
Mg
3.00 · 33.3%
Zn
4.00 · 44.4%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
0.0642
eV/atom
Corrected total energy
-17.0806
eV
Raw total energy
-17.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
2.7240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

MgZn2 Bi Mg3Bi2

Computed at

2024-06-24 11:25:59.012901

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: agm012835944).

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 agm012835944
data_agm012835944
_cell_length_a     8.32224
_cell_length_b     7.05461
_cell_length_c     6.02981
_cell_angle_alpha  78.56521
_cell_angle_beta   56.18678
_cell_angle_gamma  45.24802
_cell_volume       197.32519
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.98721 0.65668 0.34332 1.00000
  Zn2 Zn 0.65668 0.98721 0.01279 1.00000
  Zn3 Zn 0.01279 0.34332 0.65668 1.00000
  Zn4 Zn 0.34332 0.01279 0.98721 1.00000
  Bi1 Bi 0.63410 0.63410 0.36590 1.00000
  Bi2 Bi 0.36590 0.36590 0.63410 1.00000
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