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Nd2CoS

Alexandria ALEX

Alex-ID: agm005756962 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2CoS
Alex-ID
agm005756962
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.76
ų
Cell a
4.0037
Å
Cell b
4.0733
Å
Cell c
11.8731
Å
α angle
99.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CoS
Nd
4.00 · 50.0%
Co
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-1.1987
eV/atom
Corrected total energy
-51.1816
eV
Raw total energy
-49.8547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
4.6909
Total magnetisation
1.0404
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

NdCo NdS

Computed at

2023-07-13 15:06:29.602501

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: agm005756962).

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 agm005756962
data_agm005756962
_cell_length_a     4.00369
_cell_length_b     4.07327
_cell_length_c     11.87311
_cell_angle_alpha  99.87700
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.75789
_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 0.68875 0.37750 1.00000
  Nd2 Nd 0.25000 0.31125 0.62250 1.00000
  Nd3 Nd 0.75000 0.93264 0.86527 1.00000
  Nd4 Nd 0.25000 0.06736 0.13473 1.00000
  Co1 Co 0.25000 0.47736 0.95471 1.00000
  Co2 Co 0.75000 0.52264 0.04529 1.00000
  S1 S 0.25000 0.19027 0.38054 1.00000
  S2 S 0.75000 0.80973 0.61946 1.00000
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