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Nd5(SbIr)2

Alexandria ALEX

Alex-ID: agm009723902 · Space group: Cmce (#64)

Basic Information

Formula
Nd5(SbIr)2
Alex-ID
agm009723902
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
510.06
ų
Cell a
8.8828
Å
Cell b
8.8828
Å
Cell c
7.9551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(SbIr)2
Nd
10.00 · 55.6%
Sb
4.00 · 22.2%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.8074
eV/atom
Corrected total energy
-114.1913
eV
Raw total energy
-114.1913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_516_spg64

Decomposition

Nd5Ir3 NdSb NdIr2

Computed at

2024-03-31 23:59:20

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: agm009723902).

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 agm009723902
data_agm009723902
_cell_length_a     8.88275
_cell_length_b     8.88275
_cell_length_c     7.95506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.64864
_cell_volume       510.05728
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.79491 0.54835 0.66514 1.00000
  Nd4 Nd 0.45165 0.20509 0.33486 1.00000
  Nd5 Nd 0.95165 0.70509 0.16514 1.00000
  Nd6 Nd 0.29491 0.04835 0.83486 1.00000
  Nd7 Nd 0.20509 0.45165 0.33486 1.00000
  Nd8 Nd 0.54835 0.79491 0.66514 1.00000
  Nd9 Nd 0.04835 0.29491 0.83486 1.00000
  Nd10 Nd 0.70509 0.95165 0.16514 1.00000
  Sb1 Sb 0.20843 0.79157 0.50000 1.00000
  Sb2 Sb 0.70843 0.29157 0.00000 1.00000
  Sb3 Sb 0.79157 0.20843 0.50000 1.00000
  Sb4 Sb 0.29157 0.70843 0.00000 1.00000
  Ir1 Ir 0.87280 0.87280 0.87573 1.00000
  Ir2 Ir 0.12720 0.12720 0.12427 1.00000
  Ir3 Ir 0.62720 0.62720 0.37573 1.00000
  Ir4 Ir 0.37280 0.37280 0.62427 1.00000
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