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MgPt

Alexandria ALEX

Alex-ID: agm004464064 · Space group: I4/m (#87)

Basic Information

Formula
MgPt
Alex-ID
agm004464064
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
362.14
ų
Cell a
9.1589
Å
Cell b
9.1589
Å
Cell c
4.3171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPt
Mg
8.00 · 50.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4985
eV/atom
Formation energy
-0.3545
eV/atom
Corrected total energy
-67.1330
eV
Raw total energy
-67.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2189_spg87

Decomposition

MgPt

Computed at

2022-05-30 08:37:20.246261

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: agm004464064).

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 agm004464064
data_agm004464064
_cell_length_a     9.15893
_cell_length_b     9.15893
_cell_length_c     4.31708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.14257
_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 0.23260 0.13858 0.00000 1.00000
  Mg2 Mg 0.76740 0.86142 0.00000 1.00000
  Mg3 Mg 0.86142 0.23260 0.00000 1.00000
  Mg4 Mg 0.13858 0.76740 0.00000 1.00000
  Mg5 Mg 0.73260 0.63858 0.50000 1.00000
  Mg6 Mg 0.26740 0.36142 0.50000 1.00000
  Mg7 Mg 0.36142 0.73260 0.50000 1.00000
  Mg8 Mg 0.63858 0.26740 0.50000 1.00000
  Pt1 Pt 0.39298 0.89952 0.00000 1.00000
  Pt2 Pt 0.60702 0.10048 0.00000 1.00000
  Pt3 Pt 0.10048 0.39298 0.00000 1.00000
  Pt4 Pt 0.89952 0.60702 0.00000 1.00000
  Pt5 Pt 0.89298 0.39952 0.50000 1.00000
  Pt6 Pt 0.10702 0.60048 0.50000 1.00000
  Pt7 Pt 0.60048 0.89298 0.50000 1.00000
  Pt8 Pt 0.39952 0.10702 0.50000 1.00000
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