Navigation

HEAS Data Platform · Materials Science Database

PaInRu

Alexandria ALEX

Alex-ID: agm005676937 · Space group: P2_1/m (#11)

Basic Information

Formula
PaInRu
Alex-ID
agm005676937
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
134.77
ų
Cell a
4.6965
Å
Cell b
4.9772
Å
Cell c
5.8800
Å
α angle
101.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaInRu
Pa
2.00 · 33.3%
In
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-44.6853
eV
Raw total energy
-44.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
5.2967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9426_spg40

Decomposition

PaInRu

Computed at

2023-06-18 08:31:09.935650

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: agm005676937).

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 agm005676937
data_agm005676937
_cell_length_a     4.69646
_cell_length_b     4.97722
_cell_length_c     5.87996
_cell_angle_alpha  101.32891
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       134.76761
_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 0.75000 0.58299 0.78667 1.00000
  Pa2 Pa 0.25000 0.41701 0.21333 1.00000
  In1 In 0.75000 0.92585 0.34628 1.00000
  In2 In 0.25000 0.07415 0.65372 1.00000
  Ru1 Ru 0.75000 0.15313 0.93285 1.00000
  Ru2 Ru 0.25000 0.84687 0.06715 1.00000
Get direct link