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Nd5CoSn2

Alexandria ALEX

Alex-ID: agm017008495 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd5CoSn2
Alex-ID
agm017008495
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
474.32
ų
Cell a
4.6832
Å
Cell b
8.2070
Å
Cell c
12.3409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5CoSn2
Nd
10.00 · 62.5%
Co
2.00 · 12.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.4865
eV/atom
Corrected total energy
-85.7662
eV
Raw total energy
-85.7662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
16.5119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_956_spg55

Decomposition

Nd5CoSn2

Computed at

2024-10-15 20:52:12.908960

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: agm017008495).

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 agm017008495
data_agm017008495
_cell_length_a     4.68316
_cell_length_b     8.20704
_cell_length_c     12.34092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.32148
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.87329 0.19552 1.00000
  Nd4 Nd 0.50000 0.12671 0.80448 1.00000
  Nd5 Nd 0.50000 0.62671 0.69552 1.00000
  Nd6 Nd 0.50000 0.37329 0.30448 1.00000
  Nd7 Nd 0.00000 0.68836 0.43495 1.00000
  Nd8 Nd 0.00000 0.31164 0.56505 1.00000
  Nd9 Nd 0.00000 0.81164 0.93495 1.00000
  Nd10 Nd 0.00000 0.18836 0.06505 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.58285 0.17244 1.00000
  Sn2 Sn 0.00000 0.41715 0.82756 1.00000
  Sn3 Sn 0.00000 0.91715 0.67244 1.00000
  Sn4 Sn 0.00000 0.08285 0.32756 1.00000
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