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NdYSc2(Fe8Cu3)2

Alexandria ALEX

Alex-ID: agm010641671 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NdYSc2(Fe8Cu3)2
Alex-ID
agm010641671
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
359.18
ų
Cell a
6.5297
Å
Cell b
6.5297
Å
Cell c
12.1057
Å
α angle
89.54
°
β angle
89.54
°
γ angle
44.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYSc2(Fe8Cu3)2
Nd
1.00 · 3.8%
Y
1.00 · 3.8%
Sc
2.00 · 7.7%
Fe
16.00 · 61.5%
Cu
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-183.5207
eV
Raw total energy
-183.5207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
22.8550
Total magnetisation
35.1785
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

YCu5 YCu2 NdCu2 ScFe2 Fe

Computed at

2024-07-19 18:00:16.667842

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: agm010641671).

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 agm010641671
data_agm010641671
_cell_length_a     6.52974
_cell_length_b     6.52974
_cell_length_c     12.10573
_cell_angle_alpha  89.54026
_cell_angle_beta   89.54026
_cell_angle_gamma  44.09955
_cell_volume       359.18419
_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 0.00142 0.00142 0.00133 1.00000
  Y1 Y 0.50135 0.50135 0.50142 1.00000
  Sc1 Sc 0.69122 0.69122 0.68951 1.00000
  Sc2 Sc 0.19141 0.19141 0.19317 1.00000
  Fe1 Fe 0.59522 0.59522 0.90076 1.00000
  Fe2 Fe 0.09218 0.09218 0.40401 1.00000
  Fe3 Fe 0.90310 0.90310 0.59170 1.00000
  Fe4 Fe 0.40173 0.40173 0.09572 1.00000
  Fe5 Fe 0.11179 0.11179 0.61134 1.00000
  Fe6 Fe 0.61320 0.61320 0.11368 1.00000
  Fe7 Fe 0.37945 0.37945 0.87878 1.00000
  Fe8 Fe 0.88027 0.88027 0.38086 1.00000
  Fe9 Fe 0.74587 0.24751 0.74655 1.00000
  Fe10 Fe 0.24710 0.74668 0.24942 1.00000
  Fe11 Fe 0.24751 0.74587 0.74655 1.00000
  Fe12 Fe 0.74668 0.24710 0.24942 1.00000
  Fe13 Fe 0.49781 0.99732 0.49635 1.00000
  Fe14 Fe 0.99887 0.49797 0.99721 1.00000
  Fe15 Fe 0.99732 0.49781 0.49635 1.00000
  Fe16 Fe 0.49797 0.99887 0.99721 1.00000
  Cu1 Cu 0.32406 0.32406 0.66896 1.00000
  Cu2 Cu 0.82270 0.82270 0.17249 1.00000
  Cu3 Cu 0.17173 0.17173 0.82193 1.00000
  Cu4 Cu 0.66974 0.66974 0.32483 1.00000
  Cu5 Cu 0.83410 0.83410 0.83421 1.00000
  Cu6 Cu 0.33619 0.33619 0.33625 1.00000
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