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NdScNi11

Alexandria ALEX

Alex-ID: agm010744558 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
NdScNi11
Alex-ID
agm010744558
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
168.02
ų
Cell a
6.3923
Å
Cell b
6.3923
Å
Cell c
6.3923
Å
α angle
136.09
°
β angle
97.70
°
γ angle
98.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdScNi11
Nd
1.00 · 7.7%
Sc
1.00 · 7.7%
Ni
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.2202
eV/atom
Corrected total energy
-77.5897
eV
Raw total energy
-77.5897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
17.6262
Total magnetisation
2.9199
μB

Additional Information

Prototype ID

ABC11_17_spg44

Decomposition

Sc2Ni7 NdNi5 Ni

Computed at

2024-07-13 14:23:19.836229

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: agm010744558).

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 agm010744558
data_agm010744558
_cell_length_a     6.39226
_cell_length_b     6.39226
_cell_length_c     6.39226
_cell_angle_alpha  136.08504
_cell_angle_beta   97.70340
_cell_angle_gamma  98.37115
_cell_volume       168.01701
_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 0.99425 0.99425 0.00000 1.00000
  Sc1 Sc 0.38608 0.38608 0.00000 1.00000
  Ni1 Ni 0.19911 0.49722 0.70190 1.00000
  Ni2 Ni 0.79532 0.49722 0.29810 1.00000
  Ni3 Ni 0.22974 0.72974 0.50000 1.00000
  Ni4 Ni 0.76026 0.26026 0.50000 1.00000
  Ni5 Ni 0.99278 0.49508 0.99897 1.00000
  Ni6 Ni 0.99278 0.99381 0.49770 1.00000
  Ni7 Ni 0.49611 0.99381 0.00103 1.00000
  Ni8 Ni 0.49611 0.49508 0.50230 1.00000
  Ni9 Ni 0.64565 0.99674 0.64892 1.00000
  Ni10 Ni 0.34782 0.99674 0.35108 1.00000
  Ni11 Ni 0.66399 0.66399 0.00000 1.00000
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