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HEAS Data Platform · Materials Science Database

Ni2C

Alexandria ALEX

Alex-ID: agm005504166 · Space group: P-3m1 (#164)

Basic Information

Formula
Ni2C
Alex-ID
agm005504166
Elements
2
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
96.91
ų
Cell a
2.7266
Å
Cell b
2.7266
Å
Cell c
15.0516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2C
Ni
6.00 · 66.7%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
0.6666
eV/atom
Formation energy
0.6666
eV/atom
Corrected total energy
-56.3754
eV
Raw total energy
-56.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
6.3265
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2_1977_spg164

Decomposition

C Ni

Computed at

2023-03-20 08:02:24.463845

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: agm005504166).

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 agm005504166
data_agm005504166
_cell_length_a     2.72662
_cell_length_b     2.72662
_cell_length_c     15.05160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.90836
_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 0.91565 1.00000
  Ni2 Ni 0.00000 0.00000 0.08435 1.00000
  Ni3 Ni 0.33333 0.66667 0.73424 1.00000
  Ni4 Ni 0.66667 0.33333 0.26576 1.00000
  Ni5 Ni 0.33333 0.66667 0.57123 1.00000
  Ni6 Ni 0.66667 0.33333 0.42877 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.33333 0.66667 0.85157 1.00000
  C3 C 0.66667 0.33333 0.14843 1.00000
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