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Nd3(InRu)2

Alexandria ALEX

Alex-ID: agm009106945 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd3(InRu)2
Alex-ID
agm009106945
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
183.83
ų
Cell a
10.9577
Å
Cell b
10.9577
Å
Cell c
4.1384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(InRu)2
Nd
3.00 · 42.9%
In
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.2998
eV/atom
Corrected total energy
-40.5069
eV
Raw total energy
-40.5069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Nd11In9Ru4 NdRu2

Computed at

2024-05-10 13:53:08.629713

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: agm009106945).

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 agm009106945
data_agm009106945
_cell_length_a     10.95772
_cell_length_b     10.95772
_cell_length_c     4.13837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.28697
_cell_volume       183.83230
_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 0.17235 0.82765 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.82765 0.17235 0.00000 1.00000
  In1 In 0.41296 0.58704 0.50000 1.00000
  In2 In 0.58704 0.41296 0.50000 1.00000
  Ru1 Ru 0.27779 0.72221 0.50000 1.00000
  Ru2 Ru 0.72221 0.27779 0.50000 1.00000
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