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Nd4InRu

Alexandria ALEX

Alex-ID: agm005803053 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Nd4InRu
Alex-ID
agm005803053
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
693.62
ų
Cell a
9.9360
Å
Cell b
9.9360
Å
Cell c
9.9360
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4InRu
Nd
16.00 · 66.7%
In
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3199
eV/atom
Corrected total energy
-132.2169
eV
Raw total energy
-132.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Nd4InRu

Computed at

2023-07-31 04:51:28.801486

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: agm005803053).

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 agm005803053
data_agm005803053
_cell_length_a     9.93600
_cell_length_b     9.93600
_cell_length_c     9.93600
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       693.61679
_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 0.40310 0.40310 0.40310 1.00000
  Nd2 Nd 0.79069 0.40310 0.40310 1.00000
  Nd3 Nd 0.40310 0.79069 0.40310 1.00000
  Nd4 Nd 0.40310 0.40310 0.79069 1.00000
  Nd5 Nd 0.55711 0.55711 0.94289 1.00000
  Nd6 Nd 0.94289 0.94289 0.55711 1.00000
  Nd7 Nd 0.55711 0.94289 0.55711 1.00000
  Nd8 Nd 0.94289 0.55711 0.94289 1.00000
  Nd9 Nd 0.94289 0.55711 0.55711 1.00000
  Nd10 Nd 0.55711 0.94289 0.94289 1.00000
  Nd11 Nd 0.19034 0.19034 0.80966 1.00000
  Nd12 Nd 0.80966 0.80966 0.19034 1.00000
  Nd13 Nd 0.19034 0.80966 0.19034 1.00000
  Nd14 Nd 0.80966 0.19034 0.80966 1.00000
  Nd15 Nd 0.80966 0.19034 0.19034 1.00000
  Nd16 Nd 0.19034 0.80966 0.80966 1.00000
  In1 In 0.16923 0.16923 0.16923 1.00000
  In2 In 0.49232 0.16923 0.16923 1.00000
  In3 In 0.16923 0.49232 0.16923 1.00000
  In4 In 0.16923 0.16923 0.49232 1.00000
  Ru1 Ru 0.61255 0.61254 0.61254 1.00000
  Ru2 Ru 0.16237 0.61254 0.61254 1.00000
  Ru3 Ru 0.61255 0.16237 0.61254 1.00000
  Ru4 Ru 0.61255 0.61254 0.16237 1.00000
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