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Nd2YAg4

Alexandria ALEX

Alex-ID: agm005977818 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2YAg4
Alex-ID
agm005977818
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.51
ų
Cell a
5.4052
Å
Cell b
5.4052
Å
Cell c
7.4993
Å
α angle
111.12
°
β angle
111.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2YAg4
Nd
2.00 · 28.6%
Y
1.00 · 14.3%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-28.1624
eV
Raw total energy
-28.1624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

YAg2 NdAg

Computed at

2023-10-16 11:53:25

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: agm005977818).

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 agm005977818
data_agm005977818
_cell_length_a     5.40524
_cell_length_b     5.40524
_cell_length_c     7.49933
_cell_angle_alpha  111.12363
_cell_angle_beta   111.12363
_cell_angle_gamma  90.00001
_cell_volume       188.51322
_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 0.71929 0.71929 0.43859 1.00000
  Nd2 Nd 0.28071 0.28071 0.56141 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.38532 0.88532 0.77063 1.00000
  Ag2 Ag 0.88532 0.38532 0.77063 1.00000
  Ag3 Ag 0.61468 0.11468 0.22937 1.00000
  Ag4 Ag 0.11468 0.61468 0.22937 1.00000
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