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Nd3SbHIr

Alexandria ALEX

Alex-ID: agm007651996 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3SbHIr
Alex-ID
agm007651996
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.29
ų
Cell a
4.3170
Å
Cell b
8.4004
Å
Cell c
8.7953
Å
α angle
73.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SbHIr
Nd
6.00 · 50.0%
Sb
2.00 · 16.7%
H
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.7791
eV/atom
Corrected total energy
-70.4293
eV
Raw total energy
-70.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
6.6763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_212_spg11

Decomposition

Nd5Ir3 NdH2 NdSb NdIr2

Computed at

2024-06-24 12:03:35.901176

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: agm007651996).

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 agm007651996
data_agm007651996
_cell_length_a     4.31695
_cell_length_b     8.40036
_cell_length_c     8.79534
_cell_angle_alpha  73.79946
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.28874
_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 0.75000 0.81936 0.05613 1.00000
  Nd2 Nd 0.25000 0.83328 0.39246 1.00000
  Nd3 Nd 0.25000 0.42616 0.27989 1.00000
  Nd4 Nd 0.25000 0.18064 0.94387 1.00000
  Nd5 Nd 0.75000 0.57384 0.72011 1.00000
  Nd6 Nd 0.75000 0.16672 0.60754 1.00000
  Sb1 Sb 0.25000 0.86139 0.76322 1.00000
  Sb2 Sb 0.75000 0.13861 0.23678 1.00000
  H1 H 0.75000 0.09900 0.89080 1.00000
  H2 H 0.25000 0.90100 0.10920 1.00000
  Ir1 Ir 0.75000 0.59848 0.38352 1.00000
  Ir2 Ir 0.25000 0.40152 0.61648 1.00000
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