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YPaPt2

Alexandria ALEX

Alex-ID: agm005647089 · Space group: P2_1/m (#11)

Basic Information

Formula
YPaPt2
Alex-ID
agm005647089
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
179.94
ų
Cell a
4.3526
Å
Cell b
7.8611
Å
Cell c
7.5702
Å
α angle
136.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPaPt2
Y
2.00 · 25.0%
Pa
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.0953
eV/atom
Corrected total energy
-65.0379
eV
Raw total energy
-65.0378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
8.7576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

YPaPt2

Computed at

2023-07-13 18:50:25.514319

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: agm005647089).

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 agm005647089
data_agm005647089
_cell_length_a     4.35256
_cell_length_b     7.86112
_cell_length_c     7.57015
_cell_angle_alpha  135.99672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.94139
_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 0.25000 0.21416 0.03697 1.00000
  Y2 Y 0.75000 0.78584 0.96303 1.00000
  Pa1 Pa 0.75000 0.76660 0.45055 1.00000
  Pa2 Pa 0.25000 0.23340 0.54945 1.00000
  Pt1 Pt 0.25000 0.69641 0.15354 1.00000
  Pt2 Pt 0.75000 0.30359 0.84646 1.00000
  Pt3 Pt 0.75000 0.32010 0.37290 1.00000
  Pt4 Pt 0.25000 0.67990 0.62710 1.00000
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