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MgPt

Alexandria ALEX

Alex-ID: agm005463864 · Space group: Cm (#8)

Basic Information

Formula
MgPt
Alex-ID
agm005463864
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.44
ų
Cell a
5.1958
Å
Cell b
5.1958
Å
Cell c
7.0797
Å
α angle
72.19
°
β angle
72.19
°
γ angle
32.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPt
Mg
3.00 · 50.0%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.7017
eV/atom
Corrected total energy
-27.2583
eV
Raw total energy
-27.2583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1209
eV
DOS at Fermi level
1.4384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

MgPt

Computed at

2023-03-21 12:28:03.629043

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: agm005463864).

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 agm005463864
data_agm005463864
_cell_length_a     5.19576
_cell_length_b     5.19576
_cell_length_c     7.07974
_cell_angle_alpha  72.19456
_cell_angle_beta   72.19456
_cell_angle_gamma  32.91697
_cell_volume       98.44019
_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 0.96054 0.96054 0.00809 1.00000
  Mg2 Mg 0.62976 0.62976 0.27276 1.00000
  Mg3 Mg 0.68125 0.68125 0.66183 1.00000
  Pt1 Pt 0.34603 0.34603 0.34359 1.00000
  Pt2 Pt 0.96738 0.96738 0.60963 1.00000
  Pt3 Pt 0.24837 0.24837 0.93742 1.00000
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