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Nd2Co17N2

Alexandria ALEX

Alex-ID: agm005255976 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd2Co17N2
Alex-ID
agm005255976
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.05
ų
Cell a
6.3911
Å
Cell b
6.3911
Å
Cell c
6.4492
Å
α angle
83.69
°
β angle
83.69
°
γ angle
83.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Co17N2
Nd
2.00 · 9.5%
Co
17.00 · 81.0%
N
2.00 · 9.5%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
-0.1225
eV/atom
Corrected total energy
-149.1261
eV
Raw total energy
-149.1261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
24.1691
Total magnetisation
25.4796
μB

Additional Information

Prototype ID

A2B2C17_0_spg12

Decomposition

Co NdN

Computed at

2023-05-08 16:54:51.166632

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: agm005255976).

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 agm005255976
data_agm005255976
_cell_length_a     6.39114
_cell_length_b     6.39114
_cell_length_c     6.44922
_cell_angle_alpha  83.69229
_cell_angle_beta   83.69229
_cell_angle_gamma  83.86609
_cell_volume       259.04926
_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 0.34778 0.34778 0.34151 1.00000
  Nd2 Nd 0.65222 0.65222 0.65849 1.00000
  Co1 Co 0.09560 0.09560 0.09304 1.00000
  Co2 Co 0.90440 0.90440 0.90696 1.00000
  Co3 Co 0.65378 0.65378 0.13082 1.00000
  Co4 Co 0.14065 0.65671 0.66156 1.00000
  Co5 Co 0.65671 0.14065 0.66156 1.00000
  Co6 Co 0.34622 0.34622 0.86918 1.00000
  Co7 Co 0.85935 0.34329 0.33844 1.00000
  Co8 Co 0.34329 0.85935 0.33844 1.00000
  Co9 Co 0.27988 0.72012 0.00000 1.00000
  Co10 Co 0.99937 0.27993 0.72154 1.00000
  Co11 Co 0.72007 0.00063 0.27846 1.00000
  Co12 Co 0.00063 0.72007 0.27846 1.00000
  Co13 Co 0.27993 0.99937 0.72154 1.00000
  Co14 Co 0.72012 0.27988 0.00000 1.00000
  Co15 Co 0.00000 0.00000 0.50000 1.00000
  Co16 Co 0.50000 0.00000 0.00000 1.00000
  Co17 Co 0.00000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
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