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Y3Ga7Pt4

Alexandria ALEX

Alex-ID: agm005694653 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ga7Pt4
Alex-ID
agm005694653
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.86
ų
Cell a
4.2958
Å
Cell b
8.2342
Å
Cell c
8.3282
Å
α angle
68.88
°
β angle
75.05
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga7Pt4
Y
3.00 · 21.4%
Ga
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.8826
eV/atom
Corrected total energy
-77.3028
eV
Raw total energy
-77.3028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
6.5612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Y3Ga6Pt5 Y(Ga2Pt)2 YGa2Pt

Computed at

2023-06-29 16:17:35.331073

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: agm005694653).

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 agm005694653
data_agm005694653
_cell_length_a     4.29577
_cell_length_b     8.23416
_cell_length_c     8.32820
_cell_angle_alpha  68.88262
_cell_angle_beta   75.05420
_cell_angle_gamma  74.87947
_cell_volume       260.85653
_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 0.30780 0.18726 0.19714 1.00000
  Y2 Y 0.69220 0.81274 0.80286 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.32029 0.82448 0.53494 1.00000
  Ga2 Ga 0.50060 0.20974 0.78906 1.00000
  Ga3 Ga 0.84499 0.38187 0.92815 1.00000
  Ga4 Ga 0.67971 0.17552 0.46506 1.00000
  Ga5 Ga 0.15501 0.61813 0.07185 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.49940 0.79026 0.21094 1.00000
  Pt1 Pt 0.65666 0.46896 0.21772 1.00000
  Pt2 Pt 0.34334 0.53104 0.78228 1.00000
  Pt3 Pt 0.87667 0.89634 0.35032 1.00000
  Pt4 Pt 0.12333 0.10366 0.64968 1.00000
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