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Nd7CdIn3

Alexandria ALEX

Alex-ID: agm003582091 · Space group: Immm (#71)

Basic Information

Formula
Nd7CdIn3
Alex-ID
agm003582091
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.09
ų
Cell a
5.9347
Å
Cell b
8.3067
Å
Cell c
8.3067
Å
α angle
91.53
°
β angle
111.02
°
γ angle
111.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7CdIn3
Nd
7.00 · 63.6%
Cd
1.00 · 9.1%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.1718
eV/atom
Corrected total energy
-44.5288
eV
Raw total energy
-44.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
10.7793
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C7_9_spg12

Decomposition

Nd6CdIn5 Nd2CdIn Nd3In

Computed at

2022-04-02 21:23:53.590781

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: agm003582091).

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 agm003582091
data_agm003582091
_cell_length_a     5.93472
_cell_length_b     8.30674
_cell_length_c     8.30674
_cell_angle_alpha  91.52986
_cell_angle_beta   111.02180
_cell_angle_gamma  111.02180
_cell_volume       351.09188
_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 0.17981 0.17883 0.17883 1.00000
  Nd2 Nd 0.32891 0.05706 0.59996 1.00000
  Nd3 Nd 0.67109 0.40004 0.94294 1.00000
  Nd4 Nd 0.32891 0.59996 0.05706 1.00000
  Nd5 Nd 0.00000 0.50000 0.50000 1.00000
  Nd6 Nd 0.67109 0.94294 0.40004 1.00000
  Nd7 Nd 0.82019 0.82117 0.82117 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.76644 0.23356 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.23356 0.76644 1.00000
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