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Y4U2Pt3

Alexandria ALEX

Alex-ID: agm013036364 · Space group: Amm2 (#38)

Basic Information

Formula
Y4U2Pt3
Alex-ID
agm013036364
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
215.18
ų
Cell a
3.7564
Å
Cell b
7.7558
Å
Cell c
8.3407
Å
α angle
62.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4U2Pt3
Y
4.00 · 44.4%
U
2.00 · 22.2%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-0.6441
eV/atom
Corrected total energy
-72.4895
eV
Raw total energy
-72.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
12.6190
Total magnetisation
2.3987
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Y5Pt3 U YPt

Computed at

2024-06-02 03:48:17.265964

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: agm013036364).

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 agm013036364
data_agm013036364
_cell_length_a     3.75638
_cell_length_b     7.75583
_cell_length_c     8.34074
_cell_angle_alpha  62.31508
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.17881
_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 0.00000 0.36714 0.97308 1.00000
  Y2 Y 0.50000 0.04413 0.35009 1.00000
  Y3 Y 0.50000 0.67042 0.09772 1.00000
  Y4 Y 0.00000 0.61637 0.47479 1.00000
  U1 U 0.50000 0.15252 0.72376 1.00000
  U2 U 0.00000 0.92820 0.72390 1.00000
  Pt1 Pt 0.00000 0.33452 0.35081 1.00000
  Pt2 Pt 0.50000 0.62433 0.72402 1.00000
  Pt3 Pt 0.00000 0.96135 0.09715 1.00000
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