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CeNd6In5

Alexandria ALEX

Alex-ID: agm003678321 · Space group: Immm (#71)

Basic Information

Formula
CeNd6In5
Alex-ID
agm003678321
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
356.03
ų
Cell a
5.1334
Å
Cell b
10.2998
Å
Cell c
9.3187
Å
α angle
56.45
°
β angle
74.02
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd6In5
Ce
1.00 · 8.3%
Nd
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.3595
eV/atom
Corrected total energy
-52.7309
eV
Raw total energy
-52.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.0062
Total magnetisation
1.7430
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd2In NdIn Ce

Computed at

2022-04-09 23:06:15.311412

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: agm003678321).

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 agm003678321
data_agm003678321
_cell_length_a     5.13336
_cell_length_b     10.29983
_cell_length_c     9.31870
_cell_angle_alpha  56.45147
_cell_angle_beta   74.01715
_cell_angle_gamma  60.11629
_cell_volume       356.03187
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.74231 0.08724 0.34102 1.00000
  Nd2 Nd 0.25769 0.57174 0.34102 1.00000
  Nd3 Nd 0.23526 0.26471 0.00000 1.00000
  Nd4 Nd 0.76474 0.73529 1.00000 1.00000
  Nd5 Nd 0.74231 0.42826 0.65898 1.00000
  Nd6 Nd 0.25769 0.91276 0.65898 1.00000
  In1 In 0.50000 0.15428 0.69145 1.00000
  In2 In 0.00000 0.32926 0.34149 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 1.00000 0.67074 0.65851 1.00000
  In5 In 0.50000 0.84572 0.30855 1.00000
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