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Nd8Sc6Fe

Alexandria ALEX

Alex-ID: agm072010839 · Space group: P1 (#1)

Basic Information

Formula
Nd8Sc6Fe
Alex-ID
agm072010839
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
440.25
ų
Cell a
6.1473
Å
Cell b
7.9678
Å
Cell c
9.3472
Å
α angle
90.06
°
β angle
88.29
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sc6Fe
Nd
8.00 · 53.3%
Sc
6.00 · 40.0%
Fe
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
0.1067
eV/atom
Corrected total energy
-83.0307
eV
Raw total energy
-83.0307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
23.9623
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB6C8_578_spg1

Decomposition

Sc3Fe Nd Sc

Computed at

2024-10-11 13:13:33.063179

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: agm072010839).

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 agm072010839
data_agm072010839
_cell_length_a     6.14730
_cell_length_b     7.96776
_cell_length_c     9.34719
_cell_angle_alpha  90.05952
_cell_angle_beta   88.28664
_cell_angle_gamma  74.17034
_cell_volume       440.24747
_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 0.13988 0.96595 0.19148 1.00000
  Nd2 Nd 0.12907 0.48004 0.74589 1.00000
  Nd3 Nd 0.73364 0.74065 0.13077 1.00000
  Nd4 Nd 0.43633 0.58596 0.43712 1.00000
  Nd5 Nd 0.28640 0.06692 0.60360 1.00000
  Nd6 Nd 0.55131 0.69013 0.80552 1.00000
  Nd7 Nd 0.87979 0.84261 0.51404 1.00000
  Nd8 Nd 0.01468 0.38689 0.35917 1.00000
  Sc1 Sc 0.84514 0.32055 0.00476 1.00000
  Sc2 Sc 0.97669 0.92508 0.85857 1.00000
  Sc3 Sc 0.57933 0.18018 0.28198 1.00000
  Sc4 Sc 0.44762 0.12854 0.94091 1.00000
  Sc5 Sc 0.30392 0.51383 0.08364 1.00000
  Sc6 Sc 0.71024 0.26393 0.67014 1.00000
  Fe1 Fe 0.48897 0.90664 0.36282 1.00000
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