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CeNi6B

Alexandria ALEX

Alex-ID: agm003770331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeNi6B
Alex-ID
agm003770331
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
101.37
ų
Cell a
3.5298
Å
Cell b
3.5298
Å
Cell c
8.1360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNi6B
Ce
1.00 · 12.5%
Ni
6.00 · 75.0%
B
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-48.6371
eV
Raw total energy
-48.6371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_37_spg123

Decomposition

Ce3Ni13B2 Ce(Ni2B)6 CeNi5

Computed at

2022-04-19 22:03:37.462550

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: agm003770331).

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 agm003770331
data_agm003770331
_cell_length_a     3.52978
_cell_length_b     3.52978
_cell_length_c     8.13604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.36971
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.64602 1.00000
  Ni2 Ni 0.00000 0.50000 0.64602 1.00000
  Ni3 Ni 0.50000 0.50000 0.14896 1.00000
  Ni4 Ni 0.50000 0.50000 0.85104 1.00000
  Ni5 Ni 0.00000 0.50000 0.35398 1.00000
  Ni6 Ni 0.50000 0.00000 0.35398 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
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