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Zn3Mo

Alexandria ALEX

Alex-ID: agm005495348 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn3Mo
Alex-ID
agm005495348
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.50
ų
Cell a
8.5531
Å
Cell b
8.5531
Å
Cell c
8.5531
Å
α angle
154.30
°
β angle
154.30
°
γ angle
36.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Mo
Zn
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
0.0790
eV/atom
Corrected total energy
-28.6994
eV
Raw total energy
-28.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.3106
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Zn3Mo

Computed at

2023-03-19 05:06:15.278974

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: agm005495348).

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 agm005495348
data_agm005495348
_cell_length_a     8.55312
_cell_length_b     8.55312
_cell_length_c     8.55312
_cell_angle_alpha  154.30195
_cell_angle_beta   154.30195
_cell_angle_gamma  36.66087
_cell_volume       117.49540
_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
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.75000 0.25000 0.50000 1.00000
  Zn4 Zn 0.25000 0.75000 0.50000 1.00000
  Zn5 Zn 0.13060 0.13060 0.00000 1.00000
  Zn6 Zn 0.86940 0.86940 0.00000 1.00000
  Mo1 Mo 0.38386 0.38386 0.00000 1.00000
  Mo2 Mo 0.61614 0.61614 0.00000 1.00000
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