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HEAS Data Platform · Materials Science Database

Mg2NiC

Alexandria ALEX

Alex-ID: agm002809130 · Space group: I-42d (#122)

Basic Information

Formula
Mg2NiC
Alex-ID
agm002809130
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
130.58
ų
Cell a
8.4829
Å
Cell b
8.4829
Å
Cell c
6.2668
Å
α angle
47.40
°
β angle
47.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NiC
Ni
2.00 · 25.0%
Mg
4.00 · 50.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
0.1514
eV/atom
Corrected total energy
-35.1824
eV
Raw total energy
-35.1824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1388
eV
DOS at Fermi level
3.0323
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Mg2Ni C

Computed at

2023-03-24 19:33:15.384095

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: agm002809130).

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 agm002809130
data_agm002809130
_cell_length_a     8.48294
_cell_length_b     8.48294
_cell_length_c     6.26682
_cell_angle_alpha  47.40480
_cell_angle_beta   47.40480
_cell_angle_gamma  90.00000
_cell_volume       130.58053
_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 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.44683 0.12500 0.25000 1.00000
  Mg2 Mg 0.30317 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.55317 0.75000 1.00000
  Mg4 Mg 0.87500 0.69683 0.75000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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