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NdY3Mg8

Alexandria ALEX

Alex-ID: agm003585262 · Space group: R3m (#160)

Basic Information

Formula
NdY3Mg8
Alex-ID
agm003585262
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
315.91
ų
Cell a
6.0771
Å
Cell b
6.0771
Å
Cell c
10.4819
Å
α angle
73.15
°
β angle
73.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY3Mg8
Nd
1.00 · 8.3%
Y
3.00 · 25.0%
Mg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-38.0623
eV
Raw total energy
-38.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.6613
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

YMg3 NdMg3 YMg

Computed at

2022-04-03 13:20:44.921292

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: agm003585262).

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 agm003585262
data_agm003585262
_cell_length_a     6.07711
_cell_length_b     6.07711
_cell_length_c     10.48189
_cell_angle_alpha  73.14886
_cell_angle_beta   73.14886
_cell_angle_gamma  60.00000
_cell_volume       315.90709
_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 0.87525 0.87525 0.37424 1.00000
  Y1 Y 0.37496 0.37496 0.87513 1.00000
  Y2 Y 0.00033 0.00033 0.99902 1.00000
  Y3 Y 0.49939 0.49939 0.50184 1.00000
  Mg1 Mg 0.93927 0.43774 0.18526 1.00000
  Mg2 Mg 0.43563 0.93742 0.68953 1.00000
  Mg3 Mg 0.43774 0.43774 0.18526 1.00000
  Mg4 Mg 0.93742 0.93742 0.68953 1.00000
  Mg5 Mg 0.18751 0.18751 0.43748 1.00000
  Mg6 Mg 0.68737 0.68737 0.93789 1.00000
  Mg7 Mg 0.43774 0.93927 0.18526 1.00000
  Mg8 Mg 0.93742 0.43563 0.68953 1.00000
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