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Mg3AgPt2

Alexandria ALEX

Alex-ID: agm005706783 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3AgPt2
Alex-ID
agm005706783
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.19
ų
Cell a
3.0409
Å
Cell b
4.6590
Å
Cell c
7.4456
Å
α angle
108.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3AgPt2
Mg
3.00 · 50.0%
Ag
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.6493
eV/atom
Corrected total energy
-23.7068
eV
Raw total energy
-23.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Mg2AgPt MgPt

Computed at

2023-08-22 13:55:46.648566

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: agm005706783).

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 agm005706783
data_agm005706783
_cell_length_a     3.04090
_cell_length_b     4.65898
_cell_length_c     7.44561
_cell_angle_alpha  108.23213
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       100.18989
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.82297 0.64595 1.00000
  Mg3 Mg 0.50000 0.17703 0.35405 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 1.00000 0.34061 0.68122 1.00000
  Pt2 Pt 0.00000 0.65939 0.31878 1.00000
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