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Nd3Mg7Au4

Alexandria ALEX

Alex-ID: agm005702256 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Mg7Au4
Alex-ID
agm005702256
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.90
ų
Cell a
4.4968
Å
Cell b
8.6462
Å
Cell c
9.3007
Å
α angle
71.39
°
β angle
76.01
°
γ angle
74.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Mg7Au4
Nd
3.00 · 21.4%
Mg
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.5201
eV/atom
Corrected total energy
-45.8704
eV
Raw total energy
-45.8704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

NdMg2Au NdMgAu Nd2Mg12Au7

Computed at

2023-06-29 16:54:09.456253

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: agm005702256).

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 agm005702256
data_agm005702256
_cell_length_a     4.49676
_cell_length_b     8.64622
_cell_length_c     9.30074
_cell_angle_alpha  71.39326
_cell_angle_beta   76.01062
_cell_angle_gamma  74.92744
_cell_volume       325.90243
_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 0.30684 0.18179 0.20453 1.00000
  Nd2 Nd 0.69316 0.81821 0.79547 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32025 0.84286 0.51663 1.00000
  Mg2 Mg 0.48884 0.22356 0.79876 1.00000
  Mg3 Mg 0.83521 0.40027 0.92932 1.00000
  Mg4 Mg 0.67975 0.15714 0.48337 1.00000
  Mg5 Mg 0.16479 0.59973 0.07068 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51116 0.77644 0.20124 1.00000
  Au1 Au 0.66172 0.44063 0.23593 1.00000
  Au2 Au 0.33828 0.55937 0.76407 1.00000
  Au3 Au 0.88589 0.89967 0.32855 1.00000
  Au4 Au 0.11411 0.10033 0.67145 1.00000
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