Navigation

HEAS Data Platform · Materials Science Database

Nd3NiB7

Alexandria ALEX

Alex-ID: agm005995498 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Nd3NiB7
Alex-ID
agm005995498
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
276.61
ų
Cell a
3.5428
Å
Cell b
8.3584
Å
Cell c
9.5581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3NiB7
Nd
6.00 · 27.3%
Ni
2.00 · 9.1%
B
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-140.5028
eV
Raw total energy
-140.5028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
9.7065
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

Nd2B5 NdNi NdB4

Computed at

2023-08-11 13:34:57.391646

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: agm005995498).

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 agm005995498
data_agm005995498
_cell_length_a     3.54280
_cell_length_b     8.35841
_cell_length_c     9.55805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.23550
_cell_volume       276.60568
_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 0.10488 0.20976 0.43424 1.00000
  Nd2 Nd 0.89512 0.79024 0.56576 1.00000
  Nd3 Nd 0.24314 0.48628 0.75000 1.00000
  Nd4 Nd 0.75686 0.51372 0.25000 1.00000
  Nd5 Nd 0.10488 0.20976 0.06576 1.00000
  Nd6 Nd 0.89512 0.79024 0.93424 1.00000
  Ni1 Ni 0.94122 0.88244 0.25000 1.00000
  Ni2 Ni 0.05878 0.11756 0.75000 1.00000
  B1 B 0.47307 0.94613 0.75000 1.00000
  B2 B 0.52693 0.05387 0.25000 1.00000
  B3 B 0.47681 0.95362 0.40804 1.00000
  B4 B 0.52319 0.04638 0.59196 1.00000
  B5 B 0.52319 0.04638 0.90804 1.00000
  B6 B 0.47681 0.95362 0.09196 1.00000
  B7 B 0.37118 0.74237 0.34790 1.00000
  B8 B 0.62882 0.25763 0.65210 1.00000
  B9 B 0.27423 0.54846 0.46989 1.00000
  B10 B 0.72577 0.45154 0.53011 1.00000
  B11 B 0.72577 0.45154 0.96989 1.00000
  B12 B 0.27423 0.54846 0.03011 1.00000
  B13 B 0.37118 0.74237 0.15210 1.00000
  B14 B 0.62882 0.25763 0.84790 1.00000
Get direct link