Navigation

HEAS Data Platform · Materials Science Database

Mg2CuNi3

Alexandria ALEX

Alex-ID: agm041713402 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mg2CuNi3
Alex-ID
agm041713402
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
161.73
ų
Cell a
4.8745
Å
Cell b
4.8745
Å
Cell c
7.8599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuNi3
Mg
4.00 · 33.3%
Cu
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.1799
eV/atom
Corrected total energy
-51.5608
eV
Raw total energy
-51.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
11.7485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Mg2Cu3Ni MgNi2

Computed at

2025-04-15 06:41:47

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: agm041713402).

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 agm041713402
data_agm041713402
_cell_length_a     4.87447
_cell_length_b     4.87447
_cell_length_c     7.85985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.73365
_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
  Mg1 Mg 0.66667 0.33333 0.43587 1.00000
  Mg2 Mg 0.33333 0.66667 0.56413 1.00000
  Mg3 Mg 0.33333 0.66667 0.93587 1.00000
  Mg4 Mg 0.66667 0.33333 0.06413 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.17038 0.34077 0.25000 1.00000
  Ni2 Ni 0.34077 0.17038 0.75000 1.00000
  Ni3 Ni 0.82962 0.65923 0.75000 1.00000
  Ni4 Ni 0.17038 0.82962 0.25000 1.00000
  Ni5 Ni 0.82962 0.17038 0.75000 1.00000
  Ni6 Ni 0.65923 0.82962 0.25000 1.00000
Get direct link