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Mg(GaPt2)2

Alexandria ALEX

Alex-ID: agm005836701 · Space group: C2/m (#12)

Basic Information

Formula
Mg(GaPt2)2
Alex-ID
agm005836701
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.24
ų
Cell a
5.3685
Å
Cell b
5.3685
Å
Cell c
9.3033
Å
α angle
138.25
°
β angle
138.25
°
γ angle
64.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(GaPt2)2
Mg
1.00 · 14.3%
Ga
2.00 · 28.6%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.5894
eV/atom
Corrected total energy
-36.1308
eV
Raw total energy
-36.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0776
eV
DOS at Fermi level
1.3227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2783_spg12

Decomposition

Mg2GaPt5 GaPt

Computed at

2023-10-19 11:26:51

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: agm005836701).

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 agm005836701
data_agm005836701
_cell_length_a     5.36845
_cell_length_b     5.36845
_cell_length_c     9.30330
_cell_angle_alpha  138.25069
_cell_angle_beta   138.25069
_cell_angle_gamma  64.28769
_cell_volume       114.23505
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.74523 0.74523 0.48518 1.00000
  Ga2 Ga 0.25477 0.25477 0.51482 1.00000
  Pt1 Pt 0.75406 0.24594 0.50000 1.00000
  Pt2 Pt 0.24594 0.75406 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
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