Navigation

HEAS Data Platform · Materials Science Database

Y4PtSe2Cl

Alexandria ALEX

Alex-ID: agm004854449 · Space group: P2/m (#10)

Basic Information

Formula
Y4PtSe2Cl
Alex-ID
agm004854449
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.51
ų
Cell a
3.9704
Å
Cell b
7.2417
Å
Cell c
7.1558
Å
α angle
71.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4PtSe2Cl
Y
4.00 · 50.0%
Pt
1.00 · 12.5%
Se
2.00 · 25.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-1.5897
eV/atom
Corrected total energy
-52.8929
eV
Raw total energy
-52.8929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Y6PtSe5 Y2Cl3 Y2Pt YCl3

Computed at

2022-07-13 13:36:59.122117

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: agm004854449).

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 agm004854449
data_agm004854449
_cell_length_a     3.97045
_cell_length_b     7.24165
_cell_length_c     7.15580
_cell_angle_alpha  71.84961
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       195.51031
_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 0.75282 0.73431 1.00000
  Y2 Y 1.00000 0.24718 0.26568 1.00000
  Y3 Y 0.50000 0.73441 0.27016 1.00000
  Y4 Y 0.50000 0.26559 0.72984 1.00000
  Pt1 Pt 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 1.00000 1.00000
Get direct link