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Nd2Si7Au12

Alexandria ALEX

Alex-ID: agm005671982 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Nd2Si7Au12
Alex-ID
agm005671982
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
392.25
ų
Cell a
4.4243
Å
Cell b
10.1180
Å
Cell c
10.1180
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Si7Au12
Nd
2.00 · 9.5%
Si
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-92.2311
eV
Raw total energy
-92.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

SiAu Nd(SiAu2)2 Au

Computed at

2023-06-21 09:07:34.227602

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: agm005671982).

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 agm005671982
data_agm005671982
_cell_length_a     4.42433
_cell_length_b     10.11800
_cell_length_c     10.11801
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00001
_cell_volume       392.25476
_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 0.24103 0.33333 0.66667 1.00000
  Nd2 Nd 0.75897 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.27983 0.88698 0.28356 1.00000
  Si3 Si 0.27983 0.39657 0.11301 1.00000
  Si4 Si 0.27983 0.71644 0.60342 1.00000
  Si5 Si 0.72017 0.11302 0.71644 1.00000
  Si6 Si 0.72017 0.60343 0.88699 1.00000
  Si7 Si 0.72017 0.28356 0.39658 1.00000
  Au1 Au 0.24638 0.61362 0.06893 1.00000
  Au2 Au 0.24638 0.45531 0.38638 1.00000
  Au3 Au 0.24638 0.93107 0.54469 1.00000
  Au4 Au 0.75362 0.38638 0.93107 1.00000
  Au5 Au 0.75362 0.54469 0.61362 1.00000
  Au6 Au 0.75362 0.06893 0.45531 1.00000
  Au7 Au 0.21433 0.12352 0.26385 1.00000
  Au8 Au 0.21433 0.14032 0.87648 1.00000
  Au9 Au 0.21433 0.73615 0.85968 1.00000
  Au10 Au 0.78567 0.87648 0.73615 1.00000
  Au11 Au 0.78567 0.85968 0.12352 1.00000
  Au12 Au 0.78567 0.26385 0.14032 1.00000
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