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NiC3

Alexandria ALEX

Alex-ID: agm005497770 · Space group: I4/mmm (#139)

Basic Information

Formula
NiC3
Alex-ID
agm005497770
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
56.27
ų
Cell a
9.2145
Å
Cell b
9.2145
Å
Cell c
9.2145
Å
α angle
164.44
°
β angle
164.44
°
γ angle
22.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiC3
Ni
2.00 · 25.0%
C
6.00 · 75.0%

Energy & Stability

Energy above hull
2.2545
eV/atom
Formation energy
2.2545
eV/atom
Corrected total energy
-48.8754
eV
Raw total energy
-48.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.7051
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

C Ni

Computed at

2023-03-18 10:14:45.372434

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: agm005497770).

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 agm005497770
data_agm005497770
_cell_length_a     9.21454
_cell_length_b     9.21454
_cell_length_c     9.21454
_cell_angle_alpha  164.44246
_cell_angle_beta   164.44246
_cell_angle_gamma  22.07036
_cell_volume       56.27064
_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 0.35183 0.35183 0.00000 1.00000
  Ni2 Ni 0.64817 0.64817 0.00000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
  C3 C 0.75000 0.25000 0.50000 1.00000
  C4 C 0.25000 0.75000 0.50000 1.00000
  C5 C 0.08529 0.08529 0.00000 1.00000
  C6 C 0.91471 0.91471 0.00000 1.00000
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