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Nd2ZnInAu6

Alexandria ALEX

Alex-ID: agm004932130 · Space group: P-1 (#2)

Basic Information

Formula
Nd2ZnInAu6
Alex-ID
agm004932130
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.47
ų
Cell a
5.8544
Å
Cell b
8.8321
Å
Cell c
5.5114
Å
α angle
66.13
°
β angle
76.08
°
γ angle
106.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnInAu6
Nd
2.00 · 20.0%
Zn
1.00 · 10.0%
In
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.4645
eV/atom
Corrected total energy
-37.9015
eV
Raw total energy
-37.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1623_spg2

Decomposition

NdInAu2 Nd14Au51 Nd(ZnAu2)2 In2Au

Computed at

2022-08-06 06:37:24.057367

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: agm004932130).

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 agm004932130
data_agm004932130
_cell_length_a     5.85441
_cell_length_b     8.83215
_cell_length_c     5.51139
_cell_angle_alpha  66.13433
_cell_angle_beta   76.07577
_cell_angle_gamma  106.47642
_cell_volume       228.46782
_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 0.82840 0.27850 0.42684 1.00000
  Nd2 Nd 0.17161 0.72150 0.57315 1.00000
  Zn1 Zn 1.00000 1.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.24889 0.12877 0.44491 1.00000
  Au2 Au 0.77408 0.63125 0.28914 1.00000
  Au3 Au 0.34954 0.87648 0.92965 1.00000
  Au4 Au 0.65046 0.12352 0.07035 1.00000
  Au5 Au 0.22592 0.36875 0.71087 1.00000
  Au6 Au 0.75110 0.87122 0.55509 1.00000
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