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PaInIr

Alexandria ALEX

Alex-ID: agm005671819 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
PaInIr
Alex-ID
agm005671819
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
393.50
ų
Cell a
3.7843
Å
Cell b
7.7017
Å
Cell c
13.5011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaInIr
Pa
6.00 · 33.3%
In
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.5503
eV/atom
Corrected total energy
-136.6819
eV
Raw total energy
-136.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.7155
Total magnetisation
-0.0365
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

Pa2InIr2 In

Computed at

2023-06-17 17:38:13.548189

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: agm005671819).

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 agm005671819
data_agm005671819
_cell_length_a     3.78429
_cell_length_b     7.70174
_cell_length_c     13.50114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.49937
_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 0.21592 0.95141 1.00000
  Pa2 Pa 0.00000 0.78408 0.04859 1.00000
  Pa3 Pa 0.00000 0.21592 0.54859 1.00000
  Pa4 Pa 0.00000 0.78408 0.45141 1.00000
  Pa5 Pa 0.00000 0.16663 0.25000 1.00000
  Pa6 Pa 0.00000 0.83337 0.75000 1.00000
  In1 In 0.50000 0.44363 0.11296 1.00000
  In2 In 0.50000 0.55637 0.88704 1.00000
  In3 In 0.50000 0.44363 0.38704 1.00000
  In4 In 0.50000 0.55637 0.61296 1.00000
  In5 In 0.50000 0.81550 0.25000 1.00000
  In6 In 0.50000 0.18450 0.75000 1.00000
  Ir1 Ir 0.50000 0.07494 0.09799 1.00000
  Ir2 Ir 0.50000 0.92506 0.90201 1.00000
  Ir3 Ir 0.50000 0.07494 0.40201 1.00000
  Ir4 Ir 0.50000 0.92506 0.59799 1.00000
  Ir5 Ir 0.00000 0.55411 0.25000 1.00000
  Ir6 Ir 0.00000 0.44589 0.75000 1.00000
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