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NdCo5B2

Alexandria ALEX

Alex-ID: agm003475729 · Space group: Immm (#71)

Basic Information

Formula
NdCo5B2
Alex-ID
agm003475729
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
92.34
ų
Cell a
3.4301
Å
Cell b
5.5895
Å
Cell c
5.5895
Å
α angle
68.05
°
β angle
72.13
°
γ angle
72.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCo5B2
Nd
1.00 · 12.5%
Co
5.00 · 62.5%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-55.2564
eV
Raw total energy
-55.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.1590
Total magnetisation
3.6095
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Nd(CoB)2 Co

Computed at

2022-02-20 09:05:35.271578

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: agm003475729).

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 agm003475729
data_agm003475729
_cell_length_a     3.43006
_cell_length_b     5.58954
_cell_length_c     5.58954
_cell_angle_alpha  68.05397
_cell_angle_beta   72.13177
_cell_angle_gamma  72.13177
_cell_volume       92.33674
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.66028 0.52642 0.15301 1.00000
  Co3 Co 0.33972 0.47358 0.84699 1.00000
  Co4 Co 0.33972 0.84699 0.47358 1.00000
  Co5 Co 0.66028 0.15301 0.52642 1.00000
  B1 B 0.76842 0.73158 0.73158 1.00000
  B2 B 0.23158 0.26842 0.26842 1.00000
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