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Mg2Ga12Pt7

Alexandria ALEX

Alex-ID: agm005660179 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Mg2Ga12Pt7
Alex-ID
agm005660179
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
354.29
ų
Cell a
3.5814
Å
Cell b
10.6877
Å
Cell c
10.6877
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ga12Pt7
Mg
2.00 · 9.5%
Ga
12.00 · 57.1%
Pt
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.5635
eV/atom
Corrected total energy
-93.9897
eV
Raw total energy
-93.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
5.0288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

MgGaPt Ga2Pt

Computed at

2023-06-21 07:59:51.521575

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: agm005660179).

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 agm005660179
data_agm005660179
_cell_length_a     3.58142
_cell_length_b     10.68769
_cell_length_c     10.68769
_cell_angle_alpha  119.99994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.28569
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.66667 0.33333 1.00000
  Ga1 Ga 0.50000 0.89673 0.61722 1.00000
  Ga2 Ga 0.50000 0.72049 0.10327 1.00000
  Ga3 Ga 0.50000 0.38278 0.27951 1.00000
  Ga4 Ga 0.50000 0.25679 0.82064 1.00000
  Ga5 Ga 0.50000 0.56385 0.74321 1.00000
  Ga6 Ga 0.50000 0.17936 0.43615 1.00000
  Ga7 Ga 0.00000 0.05704 0.55968 1.00000
  Ga8 Ga 0.00000 0.50264 0.94296 1.00000
  Ga9 Ga 0.00000 0.44032 0.49736 1.00000
  Ga10 Ga 0.00000 0.78262 0.72376 1.00000
  Ga11 Ga 0.00000 0.94114 0.21738 1.00000
  Ga12 Ga 0.00000 0.27624 0.05886 1.00000
  Pt1 Pt 0.00000 0.33333 0.66667 1.00000
  Pt2 Pt 0.00000 0.06168 0.80686 1.00000
  Pt3 Pt 0.00000 0.74518 0.93832 1.00000
  Pt4 Pt 0.00000 0.19314 0.25482 1.00000
  Pt5 Pt 0.50000 0.62484 0.52484 1.00000
  Pt6 Pt 0.50000 0.90000 0.37516 1.00000
  Pt7 Pt 0.50000 0.47516 0.10000 1.00000
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