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NdSc5Zn6

Alexandria ALEX

Alex-ID: agm006102480 · Space group: Immm (#71)

Basic Information

Formula
NdSc5Zn6
Alex-ID
agm006102480
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.21
ų
Cell a
4.7930
Å
Cell b
6.8921
Å
Cell c
8.3521
Å
α angle
114.37
°
β angle
106.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSc5Zn6
Sc
5.00 · 41.7%
Zn
6.00 · 50.0%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.3318
eV/atom
Corrected total energy
-48.0815
eV
Raw total energy
-48.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.1690
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ScZn NdZn

Computed at

2023-09-05 23:31:15.481580

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: agm006102480).

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 agm006102480
data_agm006102480
_cell_length_a     4.79301
_cell_length_b     6.89205
_cell_length_c     8.35207
_cell_angle_alpha  114.36855
_cell_angle_beta   106.87866
_cell_angle_gamma  89.99585
_cell_volume       238.21412
_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
  Sc1 Sc 0.66385 0.16374 0.32750 1.00000
  Sc2 Sc 0.33084 0.33098 0.66193 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.66916 0.66902 0.33807 1.00000
  Sc5 Sc 0.33615 0.83626 0.67250 1.00000
  Zn1 Zn 0.82646 0.56214 0.65354 1.00000
  Zn2 Zn 0.82649 0.09149 0.65353 1.00000
  Zn3 Zn 0.50001 0.72301 0.00001 1.00000
  Zn4 Zn 0.49999 0.27699 0.99999 1.00000
  Zn5 Zn 0.17351 0.90851 0.34647 1.00000
  Zn6 Zn 0.17354 0.43786 0.34646 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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