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Nd3Co3Si7

Alexandria ALEX

Alex-ID: agm008409458 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd3Co3Si7
Alex-ID
agm008409458
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
220.08
ų
Cell a
13.1405
Å
Cell b
13.1405
Å
Cell c
4.1433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Co3Si7
Nd
3.00 · 23.1%
Co
3.00 · 23.1%
Si
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7191
eV/atom
Corrected total energy
-82.9981
eV
Raw total energy
-82.9981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.6195
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C7_1_spg38

Decomposition

Nd3Co3Si7

Computed at

2024-03-08 00:58:18.892639

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: agm008409458).

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 agm008409458
data_agm008409458
_cell_length_a     13.14049
_cell_length_b     13.14049
_cell_length_c     4.14329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.08388
_cell_volume       220.08418
_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 0.00221 0.99779 0.00000 1.00000
  Nd2 Nd 0.68696 0.31304 0.50000 1.00000
  Nd3 Nd 0.31758 0.68242 0.50000 1.00000
  Co1 Co 0.86552 0.13448 0.00000 1.00000
  Co2 Co 0.13377 0.86623 0.00000 1.00000
  Co3 Co 0.45000 0.55000 0.50000 1.00000
  Si1 Si 0.59542 0.40458 0.00000 1.00000
  Si2 Si 0.40827 0.59173 0.00000 1.00000
  Si3 Si 0.77834 0.22166 0.00000 1.00000
  Si4 Si 0.22382 0.77618 0.00000 1.00000
  Si5 Si 0.90779 0.09221 0.50000 1.00000
  Si6 Si 0.09573 0.90427 0.50000 1.00000
  Si7 Si 0.53459 0.46541 0.50000 1.00000
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