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NbIrPdI

Alexandria ALEX

Alex-ID: agm002111464 · Space group: Cm (#8)

Basic Information

Formula
NbIrPdI
Alex-ID
agm002111464
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
177.80
ų
Cell a
6.9889
Å
Cell b
3.8443
Å
Cell c
6.8044
Å
α angle
90.00
°
β angle
103.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbIrPdI
Nb
2.00 · 25.0%
Ir
2.00 · 25.0%
Pd
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6043
eV/atom
Formation energy
0.0993
eV/atom
Corrected total energy
-50.5532
eV
Raw total energy
-50.5532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_736_spg8

Decomposition

NbI4 NbPd3 Nb3I8 NbIr3

Computed at

2021-11-11 14:57:48.754951

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: agm002111464).

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 agm002111464
data_agm002111464
_cell_length_a     6.98892
_cell_length_b     3.84427
_cell_length_c     6.80442
_cell_angle_alpha  90.00000
_cell_angle_beta   103.45861
_cell_angle_gamma  90.00000
_cell_volume       177.79572
_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 0.52163 0.00000 0.26462 1.00000
  Nb2 Nb 0.52163 0.50000 0.76462 1.00000
  Ir1 Ir 0.69709 0.00000 0.63515 1.00000
  Ir2 Ir 0.69709 0.50000 0.13515 1.00000
  Pd1 Pd 0.29184 0.00000 0.53786 1.00000
  Pd2 Pd 0.29184 0.50000 0.03786 1.00000
  I1 I 0.01389 0.00000 0.16901 1.00000
  I2 I 0.01389 0.50000 0.66901 1.00000
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