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NdCo3Sn2

Alexandria ALEX

Alex-ID: agm033876909 · Space group: Cmmm (#65)

Basic Information

Formula
NdCo3Sn2
Alex-ID
agm033876909
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.33
ų
Cell a
5.3336
Å
Cell b
5.3336
Å
Cell c
4.1855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCo3Sn2
Nd
1.00 · 16.7%
Co
3.00 · 50.0%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-0.1567
eV/atom
Corrected total energy
-35.0894
eV
Raw total energy
-35.0894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.3171
Total magnetisation
3.7932
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Nd2CoSn4 Co

Computed at

2024-09-13 13:13:26.950236

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: agm033876909).

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 agm033876909
data_agm033876909
_cell_length_a     5.33358
_cell_length_b     5.33358
_cell_length_c     4.18550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.33502
_cell_volume       109.32612
_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 0.50000 0.00000 1.00000
  Co1 Co 0.13947 0.86053 0.00000 1.00000
  Co2 Co 0.86053 0.13947 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
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