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HEAS Data Platform · Materials Science Database

Ni4B3C20

Alexandria ALEX

Alex-ID: agm070632207 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ni4B3C20
Alex-ID
agm070632207
Elements
3
Sites
54
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
347.54
ų
Cell a
7.0307
Å
Cell b
7.0307
Å
Cell c
7.0307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4B3C20
Ni
8.00 · 14.8%
B
6.00 · 11.1%
C
40.00 · 74.1%

Energy & Stability

Energy above hull
0.9825
eV/atom
Formation energy
0.9106
eV/atom
Corrected total energy
-406.1194
eV
Raw total energy
-406.1194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.2259
Total magnetisation
6.0048
μB

Additional Information

Prototype ID

A3B4C20_0_spg223

Decomposition

Ni4B3 C

Computed at

2024-07-11 15:41:29.630851

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: agm070632207).

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 agm070632207
data_agm070632207
_cell_length_a     7.03073
_cell_length_b     7.03073
_cell_length_c     7.03073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.53708
_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 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.75000 1.00000
  Ni4 Ni 0.00000 0.50000 0.25000 1.00000
  Ni5 Ni 0.75000 0.00000 0.50000 1.00000
  Ni6 Ni 0.25000 0.00000 0.50000 1.00000
  Ni7 Ni 0.50000 0.75000 0.00000 1.00000
  Ni8 Ni 0.50000 0.25000 0.00000 1.00000
  B1 B 0.75000 0.50000 0.00000 1.00000
  B2 B 0.25000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.75000 0.50000 1.00000
  B4 B 0.00000 0.25000 0.50000 1.00000
  B5 B 0.50000 0.00000 0.75000 1.00000
  B6 B 0.50000 0.00000 0.25000 1.00000
  C1 C 0.50000 0.79973 0.61743 1.00000
  C2 C 0.50000 0.20027 0.38257 1.00000
  C3 C 0.50000 0.20027 0.61743 1.00000
  C4 C 0.50000 0.79973 0.38257 1.00000
  C5 C 0.61743 0.50000 0.79973 1.00000
  C6 C 0.38257 0.50000 0.20027 1.00000
  C7 C 0.61743 0.50000 0.20027 1.00000
  C8 C 0.38257 0.50000 0.79973 1.00000
  C9 C 0.79973 0.61743 0.50000 1.00000
  C10 C 0.20027 0.38257 0.50000 1.00000
  C11 C 0.20027 0.61743 0.50000 1.00000
  C12 C 0.79973 0.38257 0.50000 1.00000
  C13 C 0.29973 0.00000 0.88257 1.00000
  C14 C 0.70027 0.00000 0.11743 1.00000
  C15 C 0.70027 0.00000 0.88257 1.00000
  C16 C 0.29973 0.00000 0.11743 1.00000
  C17 C 0.00000 0.11743 0.70027 1.00000
  C18 C 0.00000 0.88257 0.29973 1.00000
  C19 C 0.00000 0.11743 0.29973 1.00000
  C20 C 0.00000 0.88257 0.70027 1.00000
  C21 C 0.11743 0.29973 0.00000 1.00000
  C22 C 0.88257 0.70027 0.00000 1.00000
  C23 C 0.11743 0.70027 0.00000 1.00000
  C24 C 0.88257 0.29973 0.00000 1.00000
  C25 C 0.68499 0.68499 0.68499 1.00000
  C26 C 0.31501 0.31501 0.31501 1.00000
  C27 C 0.31501 0.31501 0.68499 1.00000
  C28 C 0.68499 0.68499 0.31501 1.00000
  C29 C 0.31501 0.68499 0.31501 1.00000
  C30 C 0.68499 0.31501 0.68499 1.00000
  C31 C 0.68499 0.31501 0.31501 1.00000
  C32 C 0.31501 0.68499 0.68499 1.00000
  C33 C 0.18499 0.18499 0.81501 1.00000
  C34 C 0.81501 0.81501 0.18499 1.00000
  C35 C 0.81501 0.81501 0.81501 1.00000
  C36 C 0.18499 0.18499 0.18499 1.00000
  C37 C 0.18499 0.81501 0.18499 1.00000
  C38 C 0.81501 0.18499 0.81501 1.00000
  C39 C 0.81501 0.18499 0.18499 1.00000
  C40 C 0.18499 0.81501 0.81501 1.00000
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