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As4Pt

Alexandria ALEX

Alex-ID: agm005407401 · Space group: I4/mmm (#139)

Basic Information

Formula
As4Pt
Alex-ID
agm005407401
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.20
ų
Cell a
9.4317
Å
Cell b
9.4317
Å
Cell c
9.4317
Å
α angle
158.54
°
β angle
158.54
°
γ angle
30.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Pt
As
4.00 · 80.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6061
eV/atom
Formation energy
0.2966
eV/atom
Corrected total energy
-23.2031
eV
Raw total energy
-23.2031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
2.9553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

As2Pt As

Computed at

2023-03-17 10:06:14.241859

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: agm005407401).

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 agm005407401
data_agm005407401
_cell_length_a     9.43168
_cell_length_b     9.43168
_cell_length_c     9.43168
_cell_angle_alpha  158.54295
_cell_angle_beta   158.54295
_cell_angle_gamma  30.52765
_cell_volume       112.19735
_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 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  As3 As 0.56853 0.56853 0.00000 1.00000
  As4 As 0.43147 0.43147 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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