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Y(MgPt)2

Alexandria ALEX

Alex-ID: agm005915752 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y(MgPt)2
Alex-ID
agm005915752
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
205.84
ų
Cell a
3.9788
Å
Cell b
6.6650
Å
Cell c
8.1330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(MgPt)2
Y
2.00 · 20.0%
Mg
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.8485
eV/atom
Corrected total energy
-52.1416
eV
Raw total energy
-52.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1635_spg63

Decomposition

Mg2Pt YPt

Computed at

2023-08-03 22:14:18.897344

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: agm005915752).

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 agm005915752
data_agm005915752
_cell_length_a     3.97879
_cell_length_b     6.66497
_cell_length_c     8.13295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.36666
_cell_volume       205.84218
_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
  Y1 Y 0.40547 0.81094 0.35256 1.00000
  Y2 Y 0.59453 0.18906 0.85256 1.00000
  Mg1 Mg 0.31964 0.63929 0.96335 1.00000
  Mg2 Mg 0.68036 0.36071 0.46335 1.00000
  Mg3 Mg 0.12364 0.24728 0.20595 1.00000
  Mg4 Mg 0.87636 0.75272 0.70595 1.00000
  Pt1 Pt 0.23505 0.47011 0.66849 1.00000
  Pt2 Pt 0.76495 0.52989 0.16849 1.00000
  Pt3 Pt 0.96066 0.92133 0.01408 1.00000
  Pt4 Pt 0.03934 0.07867 0.51408 1.00000
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