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MgNiW

Alexandria ALEX

Alex-ID: agm003100202 · Space group: P-1 (#2)

Basic Information

Formula
MgNiW
Alex-ID
agm003100202
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.99
ų
Cell a
2.6987
Å
Cell b
4.5601
Å
Cell c
8.3823
Å
α angle
84.79
°
β angle
117.59
°
γ angle
90.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiW
Ni
2.00 · 33.3%
Mg
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2352
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-40.0404
eV
Raw total energy
-40.0404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.2348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_675_spg8

Decomposition

Mg2Ni MgNi2 W

Computed at

2023-03-26 06:09:16.227890

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: agm003100202).

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 agm003100202
data_agm003100202
_cell_length_a     2.69873
_cell_length_b     4.56014
_cell_length_c     8.38229
_cell_angle_alpha  84.78858
_cell_angle_beta   117.58933
_cell_angle_gamma  90.58918
_cell_volume       90.99035
_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 0.12745 0.11124 0.90746 1.00000
  Ni2 Ni 0.54806 0.73142 0.16393 1.00000
  Mg1 Mg 0.08589 0.22209 0.21976 1.00000
  Mg2 Mg 0.59048 0.62082 0.85143 1.00000
  W1 W 0.13742 0.16092 0.61001 1.00000
  W2 W 0.53775 0.68200 0.46130 1.00000
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