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MgNiW

Alexandria ALEX

Alex-ID: agm003100183 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
MgNiW
Alex-ID
agm003100183
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
90.45
ų
Cell a
4.3403
Å
Cell b
4.3399
Å
Cell c
7.0417
Å
α angle
107.93
°
β angle
72.09
°
γ angle
59.95
°

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
0.3763
eV/atom
Formation energy
0.2449
eV/atom
Corrected total energy
-39.1938
eV
Raw total energy
-39.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
5.6808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Mg2Ni MgNi2 W

Computed at

2015-04-14 23:29:39

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: agm003100183).

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 agm003100183
data_agm003100183
_cell_length_a     4.34026
_cell_length_b     4.33991
_cell_length_c     7.04170
_cell_angle_alpha  107.93253
_cell_angle_beta   72.09159
_cell_angle_gamma  59.94849
_cell_volume       90.45243
_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 0.87676 0.11793 0.60267 1.00000
  Ni2 Ni 0.13304 0.19494 0.01257 1.00000
  Mg1 Mg 0.37421 0.62017 0.10486 1.00000
  Mg2 Mg 0.00148 0.65967 0.81110 1.00000
  W1 W 0.48905 0.17189 0.32349 1.00000
  W2 W 0.66661 0.66123 0.47914 1.00000
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