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HEAS Data Platform · Materials Science Database

Ni3Mo3C

Alexandria ALEX

Alex-ID: agm003235643 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ni3Mo3C
Alex-ID
agm003235643
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
339.41
ų
Cell a
7.8297
Å
Cell b
7.8297
Å
Cell c
7.8297
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Mo3C
Ni
12.00 · 42.9%
Mo
12.00 · 42.9%
C
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0571
eV/atom
Corrected total energy
-237.8740
eV
Raw total energy
-237.8740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.1920
Total magnetisation
0.0065
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Ni3Mo Mo2C

Computed at

2021-12-12 20:37:48.350055

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: agm003235643).

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 agm003235643
data_agm003235643
_cell_length_a     7.82970
_cell_length_b     7.82970
_cell_length_c     7.82970
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       339.40697
_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 0.91650 0.25049 0.91650 1.00000
  Ni2 Ni 0.12500 0.62500 0.12500 1.00000
  Ni3 Ni 0.33350 0.33350 0.99951 1.00000
  Ni4 Ni 0.33350 0.99951 0.33350 1.00000
  Ni5 Ni 0.62500 0.12500 0.12500 1.00000
  Ni6 Ni 0.91650 0.91650 0.25049 1.00000
  Ni7 Ni 0.33350 0.33350 0.33350 1.00000
  Ni8 Ni 0.91650 0.91650 0.91650 1.00000
  Ni9 Ni 0.12500 0.12500 0.12500 1.00000
  Ni10 Ni 0.99951 0.33350 0.33350 1.00000
  Ni11 Ni 0.25049 0.91650 0.91650 1.00000
  Ni12 Ni 0.12500 0.12500 0.62500 1.00000
  Mo1 Mo 0.54732 0.95268 0.54732 1.00000
  Mo2 Mo 0.95268 0.95268 0.54732 1.00000
  Mo3 Mo 0.29732 0.70268 0.29732 1.00000
  Mo4 Mo 0.54732 0.95268 0.95268 1.00000
  Mo5 Mo 0.70268 0.29732 0.70268 1.00000
  Mo6 Mo 0.70268 0.70268 0.29732 1.00000
  Mo7 Mo 0.95268 0.54732 0.54732 1.00000
  Mo8 Mo 0.29732 0.29732 0.70268 1.00000
  Mo9 Mo 0.54732 0.54732 0.95268 1.00000
  Mo10 Mo 0.95268 0.54732 0.95268 1.00000
  Mo11 Mo 0.70268 0.29732 0.29732 1.00000
  Mo12 Mo 0.29732 0.70268 0.70268 1.00000
  C1 C 0.62500 0.12500 0.62500 1.00000
  C2 C 0.62500 0.62500 0.12500 1.00000
  C3 C 0.12500 0.62500 0.62500 1.00000
  C4 C 0.62500 0.62500 0.62500 1.00000
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