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NdYAu

Alexandria ALEX

Alex-ID: agm005703576 · Space group: P2_1/m (#11)

Basic Information

Formula
NdYAu
Alex-ID
agm005703576
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
509.41
ų
Cell a
4.9915
Å
Cell b
7.4051
Å
Cell c
13.8010
Å
α angle
86.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYAu
Nd
6.00 · 33.3%
Y
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.5770
eV/atom
Corrected total energy
-97.4624
eV
Raw total energy
-97.4624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Y2Au Nd2Au

Computed at

2023-06-18 15:09:53.249337

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: agm005703576).

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 agm005703576
data_agm005703576
_cell_length_a     4.99153
_cell_length_b     7.40507
_cell_length_c     13.80103
_cell_angle_alpha  86.97954
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.41360
_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 0.75000 0.51871 0.37639 1.00000
  Nd2 Nd 0.25000 0.00561 0.71577 1.00000
  Nd3 Nd 0.75000 0.99439 0.28423 1.00000
  Nd4 Nd 0.75000 0.61076 0.07930 1.00000
  Nd5 Nd 0.25000 0.48129 0.62361 1.00000
  Nd6 Nd 0.25000 0.38924 0.92070 1.00000
  Y1 Y 0.25000 0.95689 0.08736 1.00000
  Y2 Y 0.25000 0.86146 0.45490 1.00000
  Y3 Y 0.75000 0.66154 0.78081 1.00000
  Y4 Y 0.75000 0.13854 0.54510 1.00000
  Y5 Y 0.25000 0.33846 0.21919 1.00000
  Y6 Y 0.75000 0.04311 0.91264 1.00000
  Au1 Au 0.25000 0.78838 0.90226 1.00000
  Au2 Au 0.75000 0.28087 0.74125 1.00000
  Au3 Au 0.75000 0.74348 0.56433 1.00000
  Au4 Au 0.75000 0.21162 0.09774 1.00000
  Au5 Au 0.25000 0.25652 0.43567 1.00000
  Au6 Au 0.25000 0.71913 0.25875 1.00000
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