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Y5(Hg2Pt)2

Alexandria ALEX

Alex-ID: agm012144013 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Y5(Hg2Pt)2
Alex-ID
agm012144013
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
532.71
ų
Cell a
3.6449
Å
Cell b
8.0546
Å
Cell c
18.1449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(Hg2Pt)2
Y
10.00 · 45.5%
Hg
8.00 · 36.4%
Pt
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7531
eV/atom
Corrected total energy
-108.4384
eV
Raw total energy
-108.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_127_spg55

Decomposition

Y5(Hg2Pt)2

Computed at

2024-12-24 02:01:01

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: agm012144013).

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 agm012144013
data_agm012144013
_cell_length_a     3.64491
_cell_length_b     8.05463
_cell_length_c     18.14490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.70613
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.77296 0.71430 1.00000
  Y4 Y 0.50000 0.22704 0.28570 1.00000
  Y5 Y 0.50000 0.27296 0.78570 1.00000
  Y6 Y 0.50000 0.72704 0.21430 1.00000
  Y7 Y 0.50000 0.89196 0.91284 1.00000
  Y8 Y 0.50000 0.10804 0.08716 1.00000
  Y9 Y 0.50000 0.39196 0.58716 1.00000
  Y10 Y 0.50000 0.60804 0.41284 1.00000
  Hg1 Hg 0.00000 0.78810 0.06155 1.00000
  Hg2 Hg 0.00000 0.21190 0.93845 1.00000
  Hg3 Hg 0.00000 0.28810 0.43845 1.00000
  Hg4 Hg 0.00000 0.71190 0.56155 1.00000
  Hg5 Hg 0.00000 0.91368 0.35601 1.00000
  Hg6 Hg 0.00000 0.08632 0.64399 1.00000
  Hg7 Hg 0.00000 0.41368 0.14399 1.00000
  Hg8 Hg 0.00000 0.58632 0.85601 1.00000
  Pt1 Pt 0.00000 0.98656 0.80117 1.00000
  Pt2 Pt 0.00000 0.01344 0.19883 1.00000
  Pt3 Pt 0.00000 0.48656 0.69883 1.00000
  Pt4 Pt 0.00000 0.51344 0.30117 1.00000
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