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MgPt3

Alexandria ALEX

Alex-ID: agm005495894 · Space group: Pmmn (#59)

Basic Information

Formula
MgPt3
Alex-ID
agm005495894
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
126.26
ų
Cell a
4.6129
Å
Cell b
4.8721
Å
Cell c
5.6182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPt3
Mg
2.00 · 25.0%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.4670
eV/atom
Corrected total energy
-43.4536
eV
Raw total energy
-43.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
9.2550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

MgPt3

Computed at

2023-03-19 01:48:37.986384

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: agm005495894).

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 agm005495894
data_agm005495894
_cell_length_a     4.61288
_cell_length_b     4.87206
_cell_length_c     5.61821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.26490
_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 0.00000 0.33443 0.00000 1.00000
  Mg2 Mg 0.50000 0.66557 0.50000 1.00000
  Pt1 Pt 0.50000 0.67472 0.00000 1.00000
  Pt2 Pt 0.00000 0.83352 0.24419 1.00000
  Pt3 Pt 0.50000 0.16648 0.25581 1.00000
  Pt4 Pt 0.00000 0.32528 0.50000 1.00000
  Pt5 Pt 0.00000 0.83352 0.75581 1.00000
  Pt6 Pt 0.50000 0.16648 0.74419 1.00000
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