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NdZrCo8Ni3

Alexandria ALEX

Alex-ID: agm010601786 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
NdZrCo8Ni3
Alex-ID
agm010601786
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
171.62
ų
Cell a
6.4566
Å
Cell b
6.4566
Å
Cell c
6.4566
Å
α angle
136.68
°
β angle
97.62
°
γ angle
98.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZrCo8Ni3
Nd
1.00 · 7.7%
Zr
1.00 · 7.7%
Co
8.00 · 61.5%
Ni
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.0709
eV/atom
Corrected total energy
-88.5841
eV
Raw total energy
-88.5841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.8801
Total magnetisation
12.2137
μB

Additional Information

Prototype ID

ABC3D8_52_spg44

Decomposition

Nd15Ni32 ZrNi3 Zr6Co23 Co

Computed at

2024-05-28 18:23:10.163640

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: agm010601786).

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 agm010601786
data_agm010601786
_cell_length_a     6.45656
_cell_length_b     6.45656
_cell_length_c     6.45656
_cell_angle_alpha  136.67857
_cell_angle_beta   97.61815
_cell_angle_gamma  98.04284
_cell_volume       171.62400
_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 0.49415 0.99415 0.50000 1.00000
  Zr1 Zr 0.87897 0.37897 0.50000 1.00000
  Co1 Co 0.71337 0.50228 0.21109 1.00000
  Co2 Co 0.29119 0.50228 0.78891 1.00000
  Co3 Co 0.72704 0.72704 0.00000 1.00000
  Co4 Co 0.25827 0.25827 0.00000 1.00000
  Co5 Co 0.48982 0.49731 0.49716 1.00000
  Co6 Co 0.48982 0.99266 0.99251 1.00000
  Co7 Co 0.00015 0.99266 0.50284 1.00000
  Co8 Co 0.00015 0.49731 0.00749 1.00000
  Ni1 Ni 0.14936 0.99705 0.15232 1.00000
  Ni2 Ni 0.84473 0.99705 0.84768 1.00000
  Ni3 Ni 0.16300 0.66300 0.50000 1.00000
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