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Ni3C

Alexandria ALEX

Alex-ID: agm005498669 · Space group: Cmcm (#63)

Basic Information

Formula
Ni3C
Alex-ID
agm005498669
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
84.52
ų
Cell a
4.9647
Å
Cell b
4.9647
Å
Cell c
4.0784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3C
Ni
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8807
eV/atom
Formation energy
0.8807
eV/atom
Corrected total energy
-46.1052
eV
Raw total energy
-46.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.2311
Total magnetisation
1.4243
μB

Additional Information

Prototype ID

AB3_1003_spg63

Decomposition

C Ni

Computed at

2023-03-18 16:46:56.684651

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: agm005498669).

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 agm005498669
data_agm005498669
_cell_length_a     4.96470
_cell_length_b     4.96470
_cell_length_c     4.07840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.77364
_cell_volume       84.52330
_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 0.07902 0.92098 0.25000 1.00000
  Ni2 Ni 0.92098 0.07902 0.75000 1.00000
  Ni3 Ni 0.07637 0.42133 0.25000 1.00000
  Ni4 Ni 0.92363 0.57867 0.75000 1.00000
  Ni5 Ni 0.57867 0.92363 0.25000 1.00000
  Ni6 Ni 0.42133 0.07637 0.75000 1.00000
  C1 C 0.51669 0.48331 0.75000 1.00000
  C2 C 0.48331 0.51669 0.25000 1.00000
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