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Nd2Sc(CoSi)6

Alexandria ALEX

Alex-ID: agm020455270 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Sc(CoSi)6
Alex-ID
agm020455270
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.84
ų
Cell a
15.0746
Å
Cell b
15.0746
Å
Cell c
15.0746
Å
α angle
165.19
°
β angle
165.19
°
γ angle
21.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sc(CoSi)6
Nd
2.00 · 13.3%
Sc
1.00 · 6.7%
Co
6.00 · 40.0%
Si
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.7530
eV/atom
Corrected total energy
-102.4516
eV
Raw total energy
-102.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Sc(CoSi)2 Nd(CoSi)2

Computed at

2024-11-27 21:52:44.837944

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: agm020455270).

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 agm020455270
data_agm020455270
_cell_length_a     15.07465
_cell_length_b     15.07465
_cell_length_c     15.07465
_cell_angle_alpha  165.18840
_cell_angle_beta   165.18840
_cell_angle_gamma  21.00593
_cell_volume       223.84227
_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 0.33545 0.33545 0.00000 1.00000
  Nd2 Nd 0.66455 0.66455 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.92072 0.42072 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Co3 Co 0.57928 0.07928 0.50000 1.00000
  Co4 Co 0.42072 0.92072 0.50000 1.00000
  Co5 Co 0.75000 0.25000 0.50000 1.00000
  Co6 Co 0.07928 0.57928 0.50000 1.00000
  Si1 Si 0.45999 0.45999 0.00000 1.00000
  Si2 Si 0.78996 0.78996 0.00000 1.00000
  Si3 Si 0.11924 0.11924 0.00000 1.00000
  Si4 Si 0.88076 0.88076 0.00000 1.00000
  Si5 Si 0.21004 0.21004 0.00000 1.00000
  Si6 Si 0.54001 0.54001 0.00000 1.00000
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