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Ca3Ni11B4

Alexandria ALEX

Alex-ID: agm008181971 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ca3Ni11B4
Alex-ID
agm008181971
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
218.32
ų
Cell a
5.0644
Å
Cell b
5.0644
Å
Cell c
9.8288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ni11B4
Ca
3.00 · 16.7%
Ni
11.00 · 61.1%
B
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.3219
eV/atom
Corrected total energy
-102.1325
eV
Raw total energy
-102.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C11_2_spg191

Decomposition

Ca5Ni15B4 Ca3Ni7B2 Ca(Ni2B)6

Computed at

2024-03-03 01:50:38.297163

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: agm008181971).

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 agm008181971
data_agm008181971
_cell_length_a     5.06443
_cell_length_b     5.06443
_cell_length_c     9.82881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.31993
_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
  Ca1 Ca 0.00000 0.00000 0.66111 1.00000
  Ca2 Ca 0.00000 0.00000 0.33889 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.20654 1.00000
  Ni4 Ni 0.50000 0.00000 0.20654 1.00000
  Ni5 Ni 0.50000 0.50000 0.20654 1.00000
  Ni6 Ni 0.00000 0.50000 0.79346 1.00000
  Ni7 Ni 0.50000 0.00000 0.79346 1.00000
  Ni8 Ni 0.50000 0.50000 0.79346 1.00000
  Ni9 Ni 0.66667 0.33333 0.00000 1.00000
  Ni10 Ni 0.33333 0.66667 0.00000 1.00000
  Ni11 Ni 0.00000 0.50000 0.50000 1.00000
  B1 B 0.66667 0.33333 0.65250 1.00000
  B2 B 0.33333 0.66667 0.65250 1.00000
  B3 B 0.33333 0.66667 0.34750 1.00000
  B4 B 0.66667 0.33333 0.34750 1.00000
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