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HEAS Data Platform · Materials Science Database

Ni(BC3)4

Alexandria ALEX

Alex-ID: agm071336795 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Ni(BC3)4
Alex-ID
agm071336795
Elements
3
Sites
34
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
248.69
ų
Cell a
10.1161
Å
Cell b
10.1161
Å
Cell c
10.1161
Å
α angle
150.61
°
β angle
150.61
°
γ angle
42.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(BC3)4
Ni
2.00 · 5.9%
B
8.00 · 23.5%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.7176
eV/atom
Formation energy
0.6646
eV/atom
Corrected total energy
-263.7624
eV
Raw total energy
-263.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
13.7299
Total magnetisation
0.4974
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

Ni4B3 B4C C

Computed at

2024-08-05 11:36:34.987203

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: agm071336795).

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 agm071336795
data_agm071336795
_cell_length_a     10.11611
_cell_length_b     10.11611
_cell_length_c     10.11611
_cell_angle_alpha  150.61316
_cell_angle_beta   150.61316
_cell_angle_gamma  42.04208
_cell_volume       248.68522
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  B1 B 0.87500 0.42511 0.05011 1.00000
  B2 B 0.87500 0.82489 0.44989 1.00000
  B3 B 0.37500 0.82489 0.94989 1.00000
  B4 B 0.37500 0.42511 0.55011 1.00000
  B5 B 0.57489 0.12500 0.94989 1.00000
  B6 B 0.17511 0.12500 0.55011 1.00000
  B7 B 0.17511 0.62500 0.05011 1.00000
  B8 B 0.57489 0.62500 0.44989 1.00000
  C1 C 0.50472 0.29110 0.78638 1.00000
  C2 C 0.24528 0.95890 0.71362 1.00000
  C3 C 0.50472 0.71834 0.21362 1.00000
  C4 C 0.24528 0.53166 0.28638 1.00000
  C5 C 0.46834 0.75472 0.71362 1.00000
  C6 C 0.28166 0.49528 0.78638 1.00000
  C7 C 0.04110 0.75472 0.28638 1.00000
  C8 C 0.70890 0.49528 0.21362 1.00000
  C9 C 0.44003 0.07420 0.63417 1.00000
  C10 C 0.30997 0.17580 0.86583 1.00000
  C11 C 0.44003 0.80587 0.36583 1.00000
  C12 C 0.30997 0.44413 0.13417 1.00000
  C13 C 0.55587 0.69003 0.86583 1.00000
  C14 C 0.19413 0.55997 0.63417 1.00000
  C15 C 0.82420 0.69003 0.13417 1.00000
  C16 C 0.92580 0.55997 0.36583 1.00000
  C17 C 0.58087 0.23823 0.65736 1.00000
  C18 C 0.16913 0.01177 0.84264 1.00000
  C19 C 0.58087 0.92351 0.34264 1.00000
  C20 C 0.16913 0.32649 0.15736 1.00000
  C21 C 0.67351 0.83087 0.84264 1.00000
  C22 C 0.07649 0.41913 0.65736 1.00000
  C23 C 0.98823 0.83087 0.15736 1.00000
  C24 C 0.76177 0.41913 0.34264 1.00000
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