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AsPt2

Alexandria ALEX

Alex-ID: agm005432883 · Space group: C2/m (#12)

Basic Information

Formula
AsPt2
Alex-ID
agm005432883
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.65
ų
Cell a
5.8692
Å
Cell b
5.8692
Å
Cell c
7.0629
Å
α angle
46.61
°
β angle
46.61
°
γ angle
38.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPt2
As
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-34.7768
eV
Raw total energy
-34.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
2.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_78_spg74

Decomposition

As2Pt Pt

Computed at

2023-03-22 14:59:57.120695

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: agm005432883).

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 agm005432883
data_agm005432883
_cell_length_a     5.86922
_cell_length_b     5.86922
_cell_length_c     7.06291
_cell_angle_alpha  46.61142
_cell_angle_beta   46.61142
_cell_angle_gamma  38.89480
_cell_volume       104.65146
_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
  As1 As 0.41932 0.41932 0.32940 1.00000
  As2 As 0.58068 0.58068 0.67060 1.00000
  Pt1 Pt 0.10648 0.10648 0.05681 1.00000
  Pt2 Pt 0.80859 0.80859 0.65891 1.00000
  Pt3 Pt 0.19141 0.19141 0.34109 1.00000
  Pt4 Pt 0.89352 0.89352 0.94319 1.00000
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