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Nd2Mg14Ag3

Alexandria ALEX

Alex-ID: agm078778718 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2Mg14Ag3
Alex-ID
agm078778718
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
432.85
ų
Cell a
7.6305
Å
Cell b
7.6305
Å
Cell c
7.6305
Å
α angle
82.16
°
β angle
82.16
°
γ angle
82.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg14Ag3
Nd
2.00 · 10.5%
Mg
14.00 · 73.7%
Ag
3.00 · 15.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1606
eV/atom
Corrected total energy
-43.4740
eV
Raw total energy
-43.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C14_1_spg166

Decomposition

Nd2Mg14Ag3

Computed at

2025-01-09 17:37:43

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: agm078778718).

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 agm078778718
data_agm078778718
_cell_length_a     7.63048
_cell_length_b     7.63048
_cell_length_c     7.63048
_cell_angle_alpha  82.15664
_cell_angle_beta   82.15664
_cell_angle_gamma  82.15664
_cell_volume       432.85002
_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 0.33845 0.33845 0.33845 1.00000
  Nd2 Nd 0.66155 0.66155 0.66155 1.00000
  Mg1 Mg 0.29872 0.00000 0.70128 1.00000
  Mg2 Mg 0.70128 0.00000 0.29872 1.00000
  Mg3 Mg 0.00000 0.70128 0.29872 1.00000
  Mg4 Mg 0.00000 0.29872 0.70128 1.00000
  Mg5 Mg 0.70128 0.29872 0.00000 1.00000
  Mg6 Mg 0.29872 0.70128 0.00000 1.00000
  Mg7 Mg 0.34749 0.85359 0.34749 1.00000
  Mg8 Mg 0.65251 0.14641 0.65251 1.00000
  Mg9 Mg 0.85359 0.34749 0.34749 1.00000
  Mg10 Mg 0.14641 0.65251 0.65251 1.00000
  Mg11 Mg 0.34749 0.34749 0.85359 1.00000
  Mg12 Mg 0.65251 0.65251 0.14641 1.00000
  Mg13 Mg 0.10327 0.10327 0.10327 1.00000
  Mg14 Mg 0.89673 0.89673 0.89673 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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