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Nd2Ag5

Alexandria ALEX

Alex-ID: agm005531335 · Space group: Ibam (#72)

Basic Information

Formula
Nd2Ag5
Alex-ID
agm005531335
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
321.97
ų
Cell a
6.2005
Å
Cell b
7.8169
Å
Cell c
8.3075
Å
α angle
118.07
°
β angle
111.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ag5
Nd
4.00 · 28.6%
Ag
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-50.4650
eV
Raw total energy
-50.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
8.6484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_27_spg72

Decomposition

Nd14Ag51 NdAg2

Computed at

2023-05-27 14:55:32.585375

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: agm005531335).

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 agm005531335
data_agm005531335
_cell_length_a     6.20049
_cell_length_b     7.81693
_cell_length_c     8.30745
_cell_angle_alpha  118.06534
_cell_angle_beta   111.91242
_cell_angle_gamma  90.00000
_cell_volume       321.96557
_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 0.39686 0.71192 0.79373 1.00000
  Nd2 Nd 0.60314 0.28808 0.20627 1.00000
  Nd3 Nd 0.89686 0.08181 0.79373 1.00000
  Nd4 Nd 0.10314 0.91819 0.20627 1.00000
  Ag1 Ag 0.13808 0.35980 0.27617 1.00000
  Ag2 Ag 0.86192 0.64020 0.72383 1.00000
  Ag3 Ag 0.63808 0.91637 0.27617 1.00000
  Ag4 Ag 0.36192 0.08363 0.72383 1.00000
  Ag5 Ag 0.46825 0.71825 0.43649 1.00000
  Ag6 Ag 0.03175 0.28175 0.56351 1.00000
  Ag7 Ag 0.53175 0.28175 0.56351 1.00000
  Ag8 Ag 0.96825 0.71825 0.43649 1.00000
  Ag9 Ag 0.75000 0.50000 0.00000 1.00000
  Ag10 Ag 0.25000 0.50000 0.00000 1.00000
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