Navigation

HEAS Data Platform · Materials Science Database

Y2Mg3Pt4

Alexandria ALEX

Alex-ID: agm005677797 · Space group: P2_1/c (#14)

Basic Information

Formula
Y2Mg3Pt4
Alex-ID
agm005677797
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
357.40
ų
Cell a
7.1528
Å
Cell b
7.3046
Å
Cell c
7.2910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mg3Pt4
Y
4.00 · 22.2%
Mg
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.9632
eV/atom
Corrected total energy
-101.4615
eV
Raw total energy
-101.4615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.7497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Mg2Pt MgPt YPt

Computed at

2023-06-27 10:29:02.474761

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: agm005677797).

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 agm005677797
data_agm005677797
_cell_length_a     7.15276
_cell_length_b     7.30464
_cell_length_c     7.29097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.24642
_cell_volume       357.40412
_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 0.55509 0.19106 0.32619 1.00000
  Y2 Y 0.94491 0.80894 0.82619 1.00000
  Y3 Y 0.44491 0.80894 0.67381 1.00000
  Y4 Y 0.05509 0.19106 0.17381 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.74627 0.25435 0.83085 1.00000
  Mg4 Mg 0.75373 0.74565 0.33085 1.00000
  Mg5 Mg 0.25373 0.74565 0.16915 1.00000
  Mg6 Mg 0.24627 0.25435 0.66915 1.00000
  Pt1 Pt 0.84519 0.07556 0.53830 1.00000
  Pt2 Pt 0.65481 0.92444 0.03830 1.00000
  Pt3 Pt 0.15481 0.92444 0.46170 1.00000
  Pt4 Pt 0.34519 0.07556 0.96170 1.00000
  Pt5 Pt 0.86356 0.48907 0.13610 1.00000
  Pt6 Pt 0.63644 0.51093 0.63610 1.00000
  Pt7 Pt 0.13644 0.51093 0.86390 1.00000
  Pt8 Pt 0.36356 0.48907 0.36390 1.00000
Get direct link