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Nd2Mg15Ag2

Alexandria ALEX

Alex-ID: agm005548852 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Mg15Ag2
Alex-ID
agm005548852
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
448.32
ų
Cell a
7.7233
Å
Cell b
7.7233
Å
Cell c
7.7233
Å
α angle
81.98
°
β angle
81.98
°
γ angle
81.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg15Ag2
Nd
2.00 · 10.5%
Mg
15.00 · 78.9%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-40.4024
eV
Raw total energy
-40.4024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Nd5Mg41 Nd(Mg5Ag)2 NdMg3

Computed at

2023-06-02 03:24:42.542660

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: agm005548852).

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 agm005548852
data_agm005548852
_cell_length_a     7.72334
_cell_length_b     7.72334
_cell_length_c     7.72334
_cell_angle_alpha  81.97743
_cell_angle_beta   81.97743
_cell_angle_gamma  81.97743
_cell_volume       448.32303
_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 0.32680 0.32680 0.32680 1.00000
  Nd2 Nd 0.67320 0.67320 0.67320 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.70321 0.29679 1.00000
  Mg5 Mg 0.70321 0.29679 1.00000 1.00000
  Mg6 Mg 0.29679 1.00000 0.70321 1.00000
  Mg7 Mg 0.29679 0.70321 0.00000 1.00000
  Mg8 Mg 0.70321 0.00000 0.29679 1.00000
  Mg9 Mg 1.00000 0.29679 0.70321 1.00000
  Mg10 Mg 0.15549 0.64928 0.64928 1.00000
  Mg11 Mg 0.64928 0.64928 0.15549 1.00000
  Mg12 Mg 0.64928 0.15549 0.64928 1.00000
  Mg13 Mg 0.84451 0.35072 0.35072 1.00000
  Mg14 Mg 0.35072 0.35072 0.84451 1.00000
  Mg15 Mg 0.35072 0.84451 0.35072 1.00000
  Ag1 Ag 0.09998 0.09998 0.09998 1.00000
  Ag2 Ag 0.90002 0.90002 0.90002 1.00000
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