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Pa4IrPtSe2

Alexandria ALEX

Alex-ID: agm004854483 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pa4IrPtSe2
Alex-ID
agm004854483
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
192.59
ų
Cell a
3.9232
Å
Cell b
7.4501
Å
Cell c
6.9247
Å
α angle
72.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4IrPtSe2
Pa
4.00 · 50.0%
Ir
1.00 · 12.5%
Pt
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.9887
eV/atom
Corrected total energy
-67.8343
eV
Raw total energy
-67.8343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9084
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pa3IrPt2 PaSe PaIr

Computed at

2022-07-20 10:49:27.045178

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: agm004854483).

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 agm004854483
data_agm004854483
_cell_length_a     3.92320
_cell_length_b     7.45015
_cell_length_c     6.92472
_cell_angle_alpha  72.08601
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99968
_cell_volume       192.58641
_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
  Pa1 Pa 0.00000 0.73741 0.74940 1.00000
  Pa2 Pa 1.00000 0.26259 0.25060 1.00000
  Pa3 Pa 0.50000 0.73476 0.26204 1.00000
  Pa4 Pa 0.50000 0.26524 0.73796 1.00000
  Ir1 Ir 0.00000 0.49999 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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