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Zn4Mo

Alexandria ALEX

Alex-ID: agm002193293 · Space group: I4/m (#87)

Basic Information

Formula
Zn4Mo
Alex-ID
agm002193293
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
75.04
ų
Cell a
3.8987
Å
Cell b
4.8008
Å
Cell c
4.8008
Å
α angle
80.51
°
β angle
66.04
°
γ angle
66.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Mo
Mo
1.00 · 20.0%
Zn
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2437
eV/atom
Formation energy
0.2111
eV/atom
Corrected total energy
-14.8886
eV
Raw total energy
-14.8886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0594
Total magnetisation
1.2523
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Zn6Mo Zn3Mo

Computed at

2018-05-26 11:17:10

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: agm002193293).

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 agm002193293
data_agm002193293
_cell_length_a     3.89865
_cell_length_b     4.80079
_cell_length_c     4.80079
_cell_angle_alpha  80.51027
_cell_angle_beta   66.04350
_cell_angle_gamma  66.04350
_cell_volume       75.04003
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.79893 0.60789 0.79425 1.00000
  Zn2 Zn 0.20107 0.39211 0.20575 1.00000
  Zn3 Zn 0.59318 0.20575 0.60789 1.00000
  Zn4 Zn 0.40682 0.79425 0.39211 1.00000
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