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Mg6ZnMo

Alexandria ALEX

Alex-ID: agm005222339 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg6ZnMo
Alex-ID
agm005222339
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
155.68
ų
Cell a
6.1486
Å
Cell b
6.1486
Å
Cell c
4.8336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6ZnMo
Mg
6.00 · 75.0%
Zn
1.00 · 12.5%
Mo
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-20.2138
eV
Raw total energy
-20.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0416
Total magnetisation
0.6793
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Mg2Zn Mg Mo

Computed at

2023-05-07 07:31:31.120389

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: agm005222339).

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 agm005222339
data_agm005222339
_cell_length_a     6.14860
_cell_length_b     6.14860
_cell_length_c     4.83360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.57561
_cell_volume       155.68170
_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 0.82989 0.67260 0.50000 1.00000
  Mg2 Mg 0.32740 0.17011 0.50000 1.00000
  Mg3 Mg 0.65436 0.82546 0.00000 1.00000
  Mg4 Mg 0.17454 0.34564 0.00000 1.00000
  Mg5 Mg 0.67694 0.32306 0.00000 1.00000
  Mg6 Mg 0.17658 0.82342 0.00000 1.00000
  Zn1 Zn 0.83306 0.16694 0.50000 1.00000
  Mo1 Mo 0.32723 0.67277 0.50000 1.00000
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