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NbIrPt

Alexandria ALEX

Alex-ID: agm005584331 · Space group: P2_1/m (#11)

Basic Information

Formula
NbIrPt
Alex-ID
agm005584331
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
95.52
ų
Cell a
4.9475
Å
Cell b
4.5065
Å
Cell c
4.9883
Å
α angle
90.00
°
β angle
120.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbIrPt
Nb
2.00 · 33.3%
Ir
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.5196
eV/atom
Corrected total energy
-53.1551
eV
Raw total energy
-53.1551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
5.1544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_132_spg40

Decomposition

Nb6IrPt5 NbPt2 NbIr3

Computed at

2023-06-17 21:31:38.192051

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: agm005584331).

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 agm005584331
data_agm005584331
_cell_length_a     4.94752
_cell_length_b     4.50646
_cell_length_c     4.98834
_cell_angle_alpha  90.00000
_cell_angle_beta   120.81703
_cell_angle_gamma  90.00000
_cell_volume       95.51573
_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 0.98551 0.25000 0.17678 1.00000
  Nb2 Nb 0.01449 0.75000 0.82322 1.00000
  Ir1 Ir 0.33261 0.25000 0.83250 1.00000
  Ir2 Ir 0.66739 0.75000 0.16750 1.00000
  Pt1 Pt 0.65361 0.25000 0.49151 1.00000
  Pt2 Pt 0.34639 0.75000 0.50849 1.00000
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