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Nd3Ag

Alexandria ALEX

Alex-ID: agm003296292 · Space group: I-4 (#82)

Basic Information

Formula
Nd3Ag
Alex-ID
agm003296292
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
497.40
ų
Cell a
6.2896
Å
Cell b
9.4325
Å
Cell c
9.4325
Å
α angle
83.62
°
β angle
70.52
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ag
Nd
12.00 · 75.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-69.6437
eV
Raw total energy
-69.6436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

NdAg Nd

Computed at

2022-01-17 09:18:16.842650

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: agm003296292).

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 agm003296292
data_agm003296292
_cell_length_a     6.28959
_cell_length_b     9.43250
_cell_length_c     9.43250
_cell_angle_alpha  83.61806
_cell_angle_beta   70.52472
_cell_angle_gamma  70.52472
_cell_volume       497.39537
_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 0.37489 0.96051 0.81220 1.00000
  Nd2 Nd 0.14759 0.03949 0.18780 1.00000
  Nd3 Nd 0.81292 0.81220 0.03949 1.00000
  Nd4 Nd 0.66461 0.18780 0.96051 1.00000
  Nd5 Nd 0.55208 0.33212 0.60580 1.00000
  Nd6 Nd 0.49000 0.66788 0.39420 1.00000
  Nd7 Nd 0.84212 0.60580 0.66788 1.00000
  Nd8 Nd 0.11580 0.39420 0.33212 1.00000
  Nd9 Nd 0.97519 0.95319 0.59035 1.00000
  Nd10 Nd 0.51874 0.04681 0.40965 1.00000
  Nd11 Nd 0.43445 0.59035 0.04681 1.00000
  Nd12 Nd 0.07162 0.40965 0.95319 1.00000
  Ag1 Ag 0.05960 0.25321 0.66445 1.00000
  Ag2 Ag 0.97726 0.74679 0.33555 1.00000
  Ag3 Ag 0.27595 0.66445 0.74679 1.00000
  Ag4 Ag 0.68719 0.33555 0.25321 1.00000
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