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MgPt5

Alexandria ALEX

Alex-ID: agm005545486 · Space group: C2/m (#12)

Basic Information

Formula
MgPt5
Alex-ID
agm005545486
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.96
ų
Cell a
4.8544
Å
Cell b
4.8442
Å
Cell c
4.8912
Å
α angle
99.67
°
β angle
119.75
°
γ angle
70.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPt5
Mg
1.00 · 16.7%
Pt
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.3478
eV/atom
Corrected total energy
-34.1215
eV
Raw total energy
-34.1214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
7.6898
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_386_spg5

Decomposition

MgPt5

Computed at

2023-05-29 20:37:34.719560

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: agm005545486).

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 agm005545486
data_agm005545486
_cell_length_a     4.85441
_cell_length_b     4.84418
_cell_length_c     4.89117
_cell_angle_alpha  99.66909
_cell_angle_beta   119.75169
_cell_angle_gamma  70.21698
_cell_volume       93.96411
_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 0.97221 1.00000 0.94443 1.00000
  Pt1 Pt 0.80413 0.50000 0.60825 1.00000
  Pt2 Pt 0.63581 1.00000 0.27163 1.00000
  Pt3 Pt 0.47222 0.50000 0.94443 1.00000
  Pt4 Pt 0.30867 0.00000 0.61734 1.00000
  Pt5 Pt 0.14029 0.50000 0.28059 1.00000
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