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NdCoSi3Ni

Alexandria ALEX

Alex-ID: agm005043694 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdCoSi3Ni
Alex-ID
agm005043694
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.67
ų
Cell a
5.6909
Å
Cell b
6.0015
Å
Cell c
6.7021
Å
α angle
116.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCoSi3Ni
Nd
2.00 · 16.7%
Co
2.00 · 16.7%
Si
6.00 · 50.0%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3321
eV/atom
Formation energy
-0.4183
eV/atom
Corrected total energy
-72.9178
eV
Raw total energy
-72.9178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
6.2397
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

NdSi2Ni CoSi

Computed at

2022-07-09 18:52:46.452418

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: agm005043694).

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 agm005043694
data_agm005043694
_cell_length_a     5.69086
_cell_length_b     6.00149
_cell_length_c     6.70206
_cell_angle_alpha  116.59843
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.67457
_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 0.75000 0.23665 0.47330 1.00000
  Nd2 Nd 0.25000 0.76335 0.52670 1.00000
  Co1 Co 0.25000 0.04284 0.08568 1.00000
  Co2 Co 0.75000 0.95716 0.91432 1.00000
  Si1 Si 0.25000 0.21796 0.43593 1.00000
  Si2 Si 0.00000 0.28616 0.00000 1.00000
  Si3 Si 0.50000 0.71384 1.00000 1.00000
  Si4 Si 0.50000 0.28616 0.00000 1.00000
  Si5 Si 0.00000 0.71384 1.00000 1.00000
  Si6 Si 0.75000 0.78204 0.56407 1.00000
  Ni1 Ni 0.25000 0.39497 0.78994 1.00000
  Ni2 Ni 0.75000 0.60503 0.21006 1.00000
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