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Nd4SbIr2

Alexandria ALEX

Alex-ID: agm003459727 · Space group: I4_1/amd (#141)

Basic Information

Formula
Nd4SbIr2
Alex-ID
agm003459727
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
439.12
ų
Cell a
8.2960
Å
Cell b
8.2960
Å
Cell c
8.2962
Å
α angle
110.62
°
β angle
110.43
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SbIr2
Nd
8.00 · 57.1%
Sb
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.5977
eV/atom
Corrected total energy
-90.2357
eV
Raw total energy
-90.2357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.8014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_926_spg15

Decomposition

Nd5Ir3 NdSb NdIr2

Computed at

2022-02-19 11:24:32.340601

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: agm003459727).

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 agm003459727
data_agm003459727
_cell_length_a     8.29604
_cell_length_b     8.29604
_cell_length_c     8.29625
_cell_angle_alpha  110.62043
_cell_angle_beta   110.42521
_cell_angle_gamma  107.38650
_cell_volume       439.11537
_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
  Nd1 Nd 0.90370 0.21789 0.31449 1.00000
  Nd2 Nd 0.34653 0.53212 0.18574 1.00000
  Nd3 Nd 0.90340 0.58921 0.68551 1.00000
  Nd4 Nd 0.78211 0.09670 0.68551 1.00000
  Nd5 Nd 0.41118 0.09659 0.31448 1.00000
  Nd6 Nd 0.34638 0.16079 0.81426 1.00000
  Nd7 Nd 0.46789 0.65348 0.81467 1.00000
  Nd8 Nd 0.83881 0.65322 0.18534 1.00000
  Sb1 Sb 0.24834 0.74834 0.50000 1.00000
  Sb2 Sb 0.00166 0.00166 1.00000 1.00000
  Ir1 Ir 0.62490 0.37500 0.74990 1.00000
  Ir2 Ir 0.62510 0.87501 0.25010 1.00000
  Ir3 Ir 0.62500 0.37486 0.24987 1.00000
  Ir4 Ir 0.12500 0.37513 0.75013 1.00000
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