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Nd4InAu

Alexandria ALEX

Alex-ID: agm005930751 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd4InAu
Alex-ID
agm005930751
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
362.44
ų
Cell a
5.5672
Å
Cell b
7.2040
Å
Cell c
10.0131
Å
α angle
90.00
°
β angle
115.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4InAu
Nd
8.00 · 66.7%
In
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.4025
eV/atom
Corrected total energy
-55.1028
eV
Raw total energy
-55.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.7848
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1201_spg11

Decomposition

Nd3In NdAu

Computed at

2023-07-28 14:17:08.013026

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: agm005930751).

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 agm005930751
data_agm005930751
_cell_length_a     5.56718
_cell_length_b     7.20405
_cell_length_c     10.01314
_cell_angle_alpha  90.00000
_cell_angle_beta   115.51057
_cell_angle_gamma  90.00000
_cell_volume       362.43673
_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 0.62060 0.25000 0.44547 1.00000
  Nd2 Nd 0.37940 0.75000 0.55453 1.00000
  Nd3 Nd 0.66540 0.25000 0.87719 1.00000
  Nd4 Nd 0.33460 0.75000 0.12281 1.00000
  Nd5 Nd 0.91650 0.01825 0.22961 1.00000
  Nd6 Nd 0.08350 0.51825 0.77039 1.00000
  Nd7 Nd 0.91650 0.48175 0.22961 1.00000
  Nd8 Nd 0.08350 0.98175 0.77039 1.00000
  In1 In 0.31654 0.25000 0.08349 1.00000
  In2 In 0.68346 0.75000 0.91651 1.00000
  Au1 Au 0.21577 0.25000 0.55744 1.00000
  Au2 Au 0.78423 0.75000 0.44256 1.00000
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