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NdSc4Ni10(B2C)5

Alexandria ALEX

Alex-ID: agm011075239 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdSc4Ni10(B2C)5
Alex-ID
agm011075239
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.92
ų
Cell a
5.8079
Å
Cell b
5.8079
Å
Cell c
17.4134
Å
α angle
71.40
°
β angle
71.40
°
γ angle
34.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSc4Ni10(B2C)5
Nd
1.00 · 3.3%
Sc
4.00 · 13.3%
Ni
10.00 · 33.3%
B
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.4718
eV/atom
Corrected total energy
-214.9839
eV
Raw total energy
-214.9839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10E10_1_spg12

Decomposition

Sc3(Ni10B3)2 NdNi2B2C ScB2 C

Computed at

2024-08-25 08:50:27.737777

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: agm011075239).

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 agm011075239
data_agm011075239
_cell_length_a     5.80786
_cell_length_b     5.80786
_cell_length_c     17.41336
_cell_angle_alpha  71.40149
_cell_angle_beta   71.40149
_cell_angle_gamma  34.28778
_cell_volume       311.92272
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.21235 0.21235 0.79270 1.00000
  Sc2 Sc 0.40408 0.40408 0.59769 1.00000
  Sc3 Sc 0.59592 0.59592 0.40231 1.00000
  Sc4 Sc 0.78765 0.78765 0.20730 1.00000
  Ni1 Ni 0.30793 0.30793 0.94863 1.00000
  Ni2 Ni 0.09079 0.09079 0.15450 1.00000
  Ni3 Ni 0.89373 0.89373 0.35222 1.00000
  Ni4 Ni 0.70007 0.70007 0.54878 1.00000
  Ni5 Ni 0.50660 0.50660 0.74592 1.00000
  Ni6 Ni 0.69207 0.69207 0.05137 1.00000
  Ni7 Ni 0.49340 0.49340 0.25408 1.00000
  Ni8 Ni 0.29993 0.29993 0.45122 1.00000
  Ni9 Ni 0.10627 0.10627 0.64778 1.00000
  Ni10 Ni 0.90921 0.90921 0.84550 1.00000
  B1 B 0.27754 0.27754 0.07576 1.00000
  B2 B 0.08114 0.08114 0.27534 1.00000
  B3 B 0.88773 0.88773 0.47215 1.00000
  B4 B 0.69455 0.69455 0.66841 1.00000
  B5 B 0.49910 0.49910 0.86629 1.00000
  B6 B 0.72246 0.72246 0.92424 1.00000
  B7 B 0.50090 0.50090 0.13371 1.00000
  B8 B 0.30545 0.30545 0.33159 1.00000
  B9 B 0.11227 0.11227 0.52785 1.00000
  B10 B 0.91886 0.91886 0.72466 1.00000
  C1 C 0.37974 0.37974 0.11395 1.00000
  C2 C 0.19080 0.19080 0.30594 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.80920 0.80920 0.69406 1.00000
  C5 C 0.62026 0.62026 0.88605 1.00000
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