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Nd2Sm(DyCo)2

Alexandria ALEX

Alex-ID: agm024392444 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm(DyCo)2
Alex-ID
agm024392444
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.99
ų
Cell a
3.6965
Å
Cell b
6.4077
Å
Cell c
8.5765
Å
α angle
72.95
°
β angle
77.52
°
γ angle
73.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm(DyCo)2
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Dy
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.1060
eV/atom
Corrected total energy
-38.4656
eV
Raw total energy
-38.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Sm5Co2 Dy5Co2 Nd DyCo

Computed at

2025-04-17 23:51:54

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: agm024392444).

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 agm024392444
data_agm024392444
_cell_length_a     3.69653
_cell_length_b     6.40772
_cell_length_c     8.57648
_cell_angle_alpha  72.94699
_cell_angle_beta   77.51612
_cell_angle_gamma  73.19339
_cell_volume       183.99269
_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 0.32948 0.54069 0.80010 1.00000
  Nd2 Nd 0.67052 0.45931 0.19990 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.12010 0.18555 0.57407 1.00000
  Dy2 Dy 0.87990 0.81445 0.42593 1.00000
  Co1 Co 0.32083 0.11041 0.24755 1.00000
  Co2 Co 0.67917 0.88959 0.75245 1.00000
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