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Nd2Sm2ErPd2

Alexandria ALEX

Alex-ID: agm016706176 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm2ErPd2
Alex-ID
agm016706176
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.96
ų
Cell a
6.6113
Å
Cell b
6.6113
Å
Cell c
9.1874
Å
α angle
64.38
°
β angle
115.62
°
γ angle
146.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2ErPd2
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.4905
eV/atom
Corrected total energy
-37.3740
eV
Raw total energy
-37.3740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_75_spg12

Decomposition

Nd3Sm5 SmPd Nd ErPd

Computed at

2025-05-26 00:53:41

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: agm016706176).

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 agm016706176
data_agm016706176
_cell_length_a     6.61134
_cell_length_b     6.61134
_cell_length_c     9.18740
_cell_angle_alpha  64.38270
_cell_angle_beta   115.61730
_cell_angle_gamma  146.85540
_cell_volume       195.95673
_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 0.65533 0.34467 0.81449 1.00000
  Nd2 Nd 0.34467 0.65533 0.18551 1.00000
  Sm1 Sm 0.88479 0.11521 0.55810 1.00000
  Sm2 Sm 0.11521 0.88479 0.44190 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33858 0.66142 0.77312 1.00000
  Pd2 Pd 0.66142 0.33858 0.22688 1.00000
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