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MgZn4Pt

Alexandria ALEX

Alex-ID: agm003199899 · Space group: F-43m (#216)

Basic Information

Formula
MgZn4Pt
Alex-ID
agm003199899
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
88.98
ų
Cell a
5.0111
Å
Cell b
5.0111
Å
Cell c
5.0111
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn4Pt
Mg
1.00 · 16.7%
Pt
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.3041
eV/atom
Corrected total energy
-14.6199
eV
Raw total energy
-14.6199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.8814
eV
DOS at Fermi level
0.4314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zn11Pt2 Mg2Zn3Pt Zn3Pt

Computed at

2021-12-03 03:13:05.221274

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: agm003199899).

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 agm003199899
data_agm003199899
_cell_length_a     5.01108
_cell_length_b     5.01108
_cell_length_c     5.01108
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       88.97707
_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 0.25000 0.25000 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.12399 0.62534 0.62534 1.00000
  Zn2 Zn 0.62534 0.62534 0.62534 1.00000
  Zn3 Zn 0.62534 0.12399 0.62534 1.00000
  Zn4 Zn 0.62534 0.62534 0.12399 1.00000
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