Pa(NbIr4)3

Alexandria ALEX

Alex-ID: agm044608479 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Pa(NbIr4)3

Alex-ID

agm044608479

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

250.23

Å³

Cell a

3.9663

Cell b

3.9663

Cell c

15.9063

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa(NbIr4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

Energy & Stability

Energy above hull

0.0271

eV/atom

Formation energy

-0.6356

eV/atom

Corrected total energy

-156.2089

Raw total energy

-156.2089

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.3440

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_273_spg2

Decomposition

PaIr3 NbIr3

Computed at

2024-11-07 23:49:27.734899

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: agm044608479).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm044608479
data_agm044608479
_cell_length_a     3.96626
_cell_length_b     3.96626
_cell_length_c     15.90632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.22622
_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 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.25374 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.74626 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.25512 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.74488 1.00000
  Ir5 Ir 0.50000 0.00000 0.13355 1.00000
  Ir6 Ir 0.50000 0.00000 0.37756 1.00000
  Ir7 Ir 0.50000 0.00000 0.62244 1.00000
  Ir8 Ir 0.50000 0.00000 0.86645 1.00000
  Ir9 Ir 0.00000 0.50000 0.13355 1.00000
  Ir10 Ir 0.00000 0.50000 0.37756 1.00000
  Ir11 Ir 0.00000 0.50000 0.62244 1.00000
  Ir12 Ir 0.00000 0.50000 0.86645 1.00000

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