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Nd8AgPd2

Alexandria ALEX

Alex-ID: agm006018552 · Space group: C2/m (#12)

Basic Information

Formula
Nd8AgPd2
Alex-ID
agm006018552
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.36
ų
Cell a
5.8296
Å
Cell b
8.1943
Å
Cell c
8.1943
Å
α angle
115.66
°
β angle
99.25
°
γ angle
99.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8AgPd2
Nd
8.00 · 72.7%
Ag
1.00 · 9.1%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.2026
eV/atom
Corrected total energy
-53.6441
eV
Raw total energy
-53.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Nd7AgPd2 Nd

Computed at

2023-10-20 09:48:05

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: agm006018552).

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 agm006018552
data_agm006018552
_cell_length_a     5.82962
_cell_length_b     8.19425
_cell_length_c     8.19425
_cell_angle_alpha  115.65948
_cell_angle_beta   99.25317
_cell_angle_gamma  99.25316
_cell_volume       336.35782
_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 0.58280 0.33605 0.09207 1.00000
  Nd2 Nd 0.58280 0.09207 0.33605 1.00000
  Nd3 Nd 0.18493 0.38941 0.38941 1.00000
  Nd4 Nd 0.99947 0.23654 0.76852 1.00000
  Nd5 Nd 0.99947 0.76852 0.23654 1.00000
  Nd6 Nd 0.81389 0.61711 0.61711 1.00000
  Nd7 Nd 0.41563 0.91421 0.67007 1.00000
  Nd8 Nd 0.41563 0.67007 0.91421 1.00000
  Ag1 Ag 0.00517 0.00307 0.00307 1.00000
  Pd1 Pd 0.49994 0.70554 0.30135 1.00000
  Pd2 Pd 0.49994 0.30135 0.70554 1.00000
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