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Zr2NiMo2

Alexandria ALEX

Alex-ID: agm005409260 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2NiMo2
Alex-ID
agm005409260
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.96
ų
Cell a
7.2684
Å
Cell b
7.2684
Å
Cell c
7.2684
Å
α angle
149.45
°
β angle
149.45
°
γ angle
43.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NiMo2
Zr
2.00 · 40.0%
Ni
1.00 · 20.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
1.3512
eV/atom
Formation energy
1.0809
eV/atom
Corrected total energy
-39.1377
eV
Raw total energy
-39.1377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6012
Total magnetisation
0.3573
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

ZrNi ZrMo2

Computed at

2023-03-17 19:06:52.309822

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: agm005409260).

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 agm005409260
data_agm005409260
_cell_length_a     7.26845
_cell_length_b     7.26845
_cell_length_c     7.26845
_cell_angle_alpha  149.44501
_cell_angle_beta   149.44501
_cell_angle_gamma  43.75668
_cell_volume       98.96111
_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
  Zr1 Zr 0.25000 0.75000 0.50000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.58059 0.58059 0.00000 1.00000
  Mo2 Mo 0.41941 0.41941 0.00000 1.00000
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