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Nb4Ir3Pt

Alexandria ALEX

Alex-ID: agm046799751 · Space group: Pmma (#51)

Basic Information

Formula
Nb4Ir3Pt
Alex-ID
agm046799751
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
260.05
ų
Cell a
4.9287
Å
Cell b
5.7101
Å
Cell c
9.2399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Ir3Pt
Nb
8.00 · 50.0%
Ir
6.00 · 37.5%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.5441
eV/atom
Corrected total energy
-154.6053
eV
Raw total energy
-154.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
15.2337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1594_spg13

Decomposition

Nb6Ir5Pt Nb3Ir2Pt

Computed at

2024-11-07 23:51:56.455319

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: agm046799751).

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 agm046799751
data_agm046799751
_cell_length_a     4.92875
_cell_length_b     5.71014
_cell_length_c     9.23992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.04682
_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 0.50000 0.75211 0.00000 1.00000
  Nb2 Nb 0.50000 0.75211 0.50000 1.00000
  Nb3 Nb 0.50000 0.24789 0.00000 1.00000
  Nb4 Nb 0.50000 0.24789 0.50000 1.00000
  Nb5 Nb 0.14266 0.75418 0.75000 1.00000
  Nb6 Nb 0.85734 0.75418 0.25000 1.00000
  Nb7 Nb 0.85734 0.24582 0.25000 1.00000
  Nb8 Nb 0.14266 0.24582 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.64494 0.00000 0.75000 1.00000
  Ir4 Ir 0.35506 0.00000 0.25000 1.00000
  Ir5 Ir 0.64226 0.50000 0.75000 1.00000
  Ir6 Ir 0.35774 0.50000 0.25000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
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