Nb5(IrPt2)2

Alexandria ALEX

Alex-ID: agm005671408 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Nb5(IrPt2)2

Alex-ID

agm005671408

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

371.86

Å³

Cell a

3.9438

Cell b

6.3057

Cell c

14.9530

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nb5(IrPt2)2

10.00 · 45.5%

4.00 · 18.2%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.1935

eV/atom

Formation energy

-0.4330

eV/atom

Corrected total energy

-194.3719

Raw total energy

-194.3719

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

23.2853

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

Nb6IrPt5 NbPt2 NbIr3

Computed at

2023-06-22 05:45:19.404298

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: agm005671408).

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 agm005671408
data_agm005671408
_cell_length_a     3.94385
_cell_length_b     6.30570
_cell_length_c     14.95298
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.86135
_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
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.29345 0.19628 1.00000
  Nb4 Nb 0.00000 0.70655 0.80372 1.00000
  Nb5 Nb 0.00000 0.79345 0.30372 1.00000
  Nb6 Nb 0.00000 0.20655 0.69628 1.00000
  Nb7 Nb 0.00000 0.39445 0.41020 1.00000
  Nb8 Nb 0.00000 0.60555 0.58980 1.00000
  Nb9 Nb 0.00000 0.89445 0.08980 1.00000
  Nb10 Nb 0.00000 0.10555 0.91020 1.00000
  Ir1 Ir 0.50000 0.49454 0.29486 1.00000
  Ir2 Ir 0.50000 0.50546 0.70514 1.00000
  Ir3 Ir 0.50000 0.99454 0.20514 1.00000
  Ir4 Ir 0.50000 0.00546 0.79486 1.00000
  Pt1 Pt 0.50000 0.29950 0.54558 1.00000
  Pt2 Pt 0.50000 0.70050 0.45442 1.00000
  Pt3 Pt 0.50000 0.79950 0.95442 1.00000
  Pt4 Pt 0.50000 0.20050 0.04558 1.00000
  Pt5 Pt 0.50000 0.40106 0.87534 1.00000
  Pt6 Pt 0.50000 0.59894 0.12466 1.00000
  Pt7 Pt 0.50000 0.90106 0.62466 1.00000
  Pt8 Pt 0.50000 0.09894 0.37534 1.00000

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