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AlPtSe

Alexandria ALEX

Alex-ID: agm002047653 · Space group: Pm (#6)

Basic Information

Formula
AlPtSe
Alex-ID
agm002047653
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
112.18
ų
Cell a
3.6541
Å
Cell b
5.9780
Å
Cell c
5.5620
Å
α angle
90.00
°
β angle
112.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPtSe
Se
2.00 · 33.3%
Pt
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3030
eV/atom
Formation energy
-0.5024
eV/atom
Corrected total energy
-29.6629
eV
Raw total energy
-29.6629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.3925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1243_spg38

Decomposition

Al3Pt5 Al2Se3 PtSe2

Computed at

2021-09-24 14:46:57

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: agm002047653).

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 agm002047653
data_agm002047653
_cell_length_a     3.65410
_cell_length_b     5.97798
_cell_length_c     5.56201
_cell_angle_alpha  90.00000
_cell_angle_beta   112.58460
_cell_angle_gamma  90.00000
_cell_volume       112.18007
_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
  Se1 Se 0.99355 0.00000 0.58672 1.00000
  Se2 Se 0.58658 0.50000 0.61396 1.00000
  Pt1 Pt 0.51901 0.50000 0.05550 1.00000
  Pt2 Pt 0.46881 0.00000 0.06170 1.00000
  Al1 Al 0.12492 0.25483 0.28087 1.00000
  Al2 Al 0.12492 0.74517 0.28087 1.00000
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