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Nd5(UIn)2

Alexandria ALEX

Alex-ID: agm009069215 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd5(UIn)2
Alex-ID
agm009069215
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.99
ų
Cell a
9.4102
Å
Cell b
9.4102
Å
Cell c
9.3346
Å
α angle
67.10
°
β angle
67.10
°
γ angle
20.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(UIn)2
Nd
5.00 · 55.6%
U
2.00 · 22.2%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4365
eV/atom
Formation energy
0.2078
eV/atom
Corrected total energy
-50.1069
eV
Raw total energy
-50.1069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.6139
Total magnetisation
6.4323
μB

Additional Information

Prototype ID

A2B2C5_288_spg12

Decomposition

Nd2In Nd3In U

Computed at

2024-06-04 06:32:48.425380

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: agm009069215).

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 agm009069215
data_agm009069215
_cell_length_a     9.41019
_cell_length_b     9.41019
_cell_length_c     9.33457
_cell_angle_alpha  67.10078
_cell_angle_beta   67.10078
_cell_angle_gamma  20.67051
_cell_volume       267.98806
_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 0.66380 0.66380 0.01718 1.00000
  Nd2 Nd 0.33620 0.33620 0.98282 1.00000
  Nd3 Nd 0.82029 0.82029 0.33444 1.00000
  Nd4 Nd 0.17971 0.17971 0.66556 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  U1 U 0.86042 0.86042 0.65263 1.00000
  U2 U 0.13958 0.13958 0.34737 1.00000
  In1 In 0.51490 0.51490 0.66222 1.00000
  In2 In 0.48510 0.48510 0.33778 1.00000
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