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NdErPd

Alexandria ALEX

Alex-ID: agm005668951 · Space group: P2_1/c (#14)

Basic Information

Formula
NdErPd
Alex-ID
agm005668951
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
350.74
ų
Cell a
6.0074
Å
Cell b
7.1237
Å
Cell c
8.2096
Å
α angle
93.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErPd
Nd
4.00 · 33.3%
Er
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
-0.4523
eV/atom
Corrected total energy
-63.5398
eV
Raw total energy
-63.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
12.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

ErPd Nd

Computed at

2023-06-18 05:49:27.942978

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: agm005668951).

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 agm005668951
data_agm005668951
_cell_length_a     6.00743
_cell_length_b     7.12369
_cell_length_c     8.20964
_cell_angle_alpha  93.33894
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.73592
_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 0.36136 0.18693 0.88428 1.00000
  Nd2 Nd 0.63864 0.81307 0.11572 1.00000
  Nd3 Nd 0.86136 0.31307 0.61572 1.00000
  Nd4 Nd 0.13864 0.68693 0.38428 1.00000
  Er1 Er 0.86834 0.30701 0.13145 1.00000
  Er2 Er 0.63166 0.80701 0.63145 1.00000
  Er3 Er 0.13166 0.69299 0.86855 1.00000
  Er4 Er 0.36834 0.19299 0.36855 1.00000
  Pd1 Pd 0.36264 0.46389 0.63848 1.00000
  Pd2 Pd 0.63736 0.53611 0.36152 1.00000
  Pd3 Pd 0.13736 0.96389 0.13848 1.00000
  Pd4 Pd 0.86264 0.03611 0.86152 1.00000
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