Navigation

HEAS Data Platform · Materials Science Database

Y3In7Pt4

Alexandria ALEX

Alex-ID: agm005694701 · Space group: C2/m (#12)

Basic Information

Formula
Y3In7Pt4
Alex-ID
agm005694701
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.22
ų
Cell a
4.4019
Å
Cell b
8.6630
Å
Cell c
9.0656
Å
α angle
71.58
°
β angle
75.95
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3In7Pt4
Y
3.00 · 21.4%
In
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.6666
eV/atom
Corrected total energy
-72.4615
eV
Raw total energy
-72.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
6.1732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

YIn7Pt2 In2Pt YInPt

Computed at

2023-06-29 17:42:39.333612

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: agm005694701).

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 agm005694701
data_agm005694701
_cell_length_a     4.40191
_cell_length_b     8.66298
_cell_length_c     9.06564
_cell_angle_alpha  71.57847
_cell_angle_beta   75.94932
_cell_angle_gamma  75.28183
_cell_volume       312.21568
_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 0.30385 0.18474 0.20755 1.00000
  Y2 Y 0.69615 0.81526 0.79245 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  In1 In 0.31849 0.83904 0.52398 1.00000
  In2 In 0.49099 0.22467 0.79336 1.00000
  In3 In 0.83628 0.39816 0.92928 1.00000
  In4 In 0.68151 0.16096 0.47602 1.00000
  In5 In 0.16372 0.60184 0.07072 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.50901 0.77533 0.20664 1.00000
  Pt1 Pt 0.66036 0.43970 0.23957 1.00000
  Pt2 Pt 0.33964 0.56030 0.76043 1.00000
  Pt3 Pt 0.88287 0.90304 0.33121 1.00000
  Pt4 Pt 0.11713 0.09696 0.66879 1.00000
Get direct link