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Mg2Fe3Pt2

Alexandria ALEX

Alex-ID: agm009643580 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Fe3Pt2
Alex-ID
agm009643580
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.61
ų
Cell a
5.1296
Å
Cell b
5.1296
Å
Cell c
7.1726
Å
α angle
82.42
°
β angle
82.42
°
γ angle
33.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe3Pt2
Mg
2.00 · 28.6%
Fe
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
-0.2250
eV/atom
Corrected total energy
-42.3281
eV
Raw total energy
-42.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.3751
Total magnetisation
8.0144
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Fe MgPt

Computed at

2024-06-24 11:26:38.953836

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: agm009643580).

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 agm009643580
data_agm009643580
_cell_length_a     5.12961
_cell_length_b     5.12961
_cell_length_c     7.17261
_cell_angle_alpha  82.42349
_cell_angle_beta   82.42349
_cell_angle_gamma  33.29099
_cell_volume       102.60779
_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 0.41338 0.41338 0.70003 1.00000
  Mg2 Mg 0.58662 0.58662 0.29997 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.30508 0.30508 0.10049 1.00000
  Fe3 Fe 0.69492 0.69492 0.89951 1.00000
  Pt1 Pt 0.14466 0.14466 0.61793 1.00000
  Pt2 Pt 0.85534 0.85534 0.38207 1.00000
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