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HEAS Data Platform · Materials Science Database

Ni5C7

Alexandria ALEX

Alex-ID: agm005508680 · Space group: I4mm (#107)

Basic Information

Formula
Ni5C7
Alex-ID
agm005508680
Elements
2
Sites
12
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
97.05
ų
Cell a
5.1610
Å
Cell b
5.1610
Å
Cell c
5.1610
Å
α angle
100.94
°
β angle
100.94
°
γ angle
128.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5C7
Ni
5.00 · 41.7%
C
7.00 · 58.3%

Energy & Stability

Energy above hull
0.9248
eV/atom
Formation energy
0.9248
eV/atom
Corrected total energy
-82.3894
eV
Raw total energy
-82.3894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.6490
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B7_39_spg107

Decomposition

C Ni

Computed at

2023-03-28 22:53:30

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: agm005508680).

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 agm005508680
data_agm005508680
_cell_length_a     5.16104
_cell_length_b     5.16104
_cell_length_c     5.16104
_cell_angle_alpha  100.94387
_cell_angle_beta   100.94387
_cell_angle_gamma  128.33848
_cell_volume       97.05316
_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 0.88415 0.88415 0.00000 1.00000
  Ni2 Ni 0.67271 0.27803 1.00000 1.00000
  Ni3 Ni 0.27803 0.67271 1.00000 1.00000
  Ni4 Ni 0.67271 0.67271 0.39468 1.00000
  Ni5 Ni 0.27803 0.27803 0.60532 1.00000
  C1 C 0.30033 0.30033 0.00000 1.00000
  C2 C 0.51825 0.01825 0.50000 1.00000
  C3 C 0.01825 0.51825 0.50000 1.00000
  C4 C 0.76938 0.10590 0.33652 1.00000
  C5 C 0.76938 0.43286 0.66348 1.00000
  C6 C 0.43286 0.76938 0.66348 1.00000
  C7 C 0.10590 0.76938 0.33652 1.00000
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