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ZnNi2Mo

Alexandria ALEX

Alex-ID: agm004004792 · Space group: C2/m (#12)

Basic Information

Formula
ZnNi2Mo
Alex-ID
agm004004792
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
51.90
ų
Cell a
4.4277
Å
Cell b
4.4277
Å
Cell c
4.7446
Å
α angle
82.27
°
β angle
82.27
°
γ angle
34.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi2Mo
Mo
1.00 · 25.0%
Ni
2.00 · 50.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-23.5062
eV
Raw total energy
-23.5062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.6879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_0_spg8

Decomposition

Ni2Mo ZnNi Mo

Computed at

2023-03-15 09:34:47.379090

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: agm004004792).

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 agm004004792
data_agm004004792
_cell_length_a     4.42771
_cell_length_b     4.42771
_cell_length_c     4.74456
_cell_angle_alpha  82.27342
_cell_angle_beta   82.27342
_cell_angle_gamma  34.30602
_cell_volume       51.90316
_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
  Mo1 Mo 0.25000 0.25000 0.25000 1.00000
  Ni1 Ni 0.00201 0.00201 0.00925 1.00000
  Ni2 Ni 0.49799 0.49799 0.49075 1.00000
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
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