Navigation

HEAS Data Platform · Materials Science Database

Pa3IrSe2

Alexandria ALEX

Alex-ID: agm005756752 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa3IrSe2
Alex-ID
agm005756752
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.19
ų
Cell a
9.2549
Å
Cell b
9.2549
Å
Cell c
9.2549
Å
α angle
154.93
°
β angle
154.93
°
γ angle
35.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3IrSe2
Pa
3.00 · 50.0%
Ir
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-1.0563
eV/atom
Corrected total energy
-50.6759
eV
Raw total energy
-50.6759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.6583
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PaIr PaSe

Computed at

2023-09-03 05:04:45.049573

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: agm005756752).

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 agm005756752
data_agm005756752
_cell_length_a     9.25494
_cell_length_b     9.25494
_cell_length_c     9.25494
_cell_angle_alpha  154.92631
_cell_angle_beta   154.92631
_cell_angle_gamma  35.75461
_cell_volume       142.19259
_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 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.83664 0.83664 0.00000 1.00000
  Pa3 Pa 0.16336 0.16336 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66942 0.66942 0.00000 1.00000
  Se2 Se 0.33058 0.33058 0.00000 1.00000
Get direct link