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ZnMo

Alexandria ALEX

Alex-ID: agm005447476 · Space group: Cm (#8)

Basic Information

Formula
ZnMo
Alex-ID
agm005447476
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.33
ų
Cell a
5.4144
Å
Cell b
5.4144
Å
Cell c
6.7323
Å
α angle
76.48
°
β angle
76.48
°
γ angle
28.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnMo
Zn
3.00 · 50.0%
Mo
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
0.2077
eV/atom
Corrected total energy
-35.0816
eV
Raw total energy
-35.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1436
eV
DOS at Fermi level
4.0362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Zn3Mo Mo

Computed at

2023-03-22 02:52:15.927399

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: agm005447476).

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 agm005447476
data_agm005447476
_cell_length_a     5.41441
_cell_length_b     5.41441
_cell_length_c     6.73229
_cell_angle_alpha  76.47831
_cell_angle_beta   76.47831
_cell_angle_gamma  28.47890
_cell_volume       91.33051
_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 0.34171 0.34171 0.33169 1.00000
  Zn2 Zn 0.93464 0.93464 0.61510 1.00000
  Zn3 Zn 0.27659 0.27659 0.94703 1.00000
  Mo1 Mo 0.00335 0.00335 0.99487 1.00000
  Mo2 Mo 0.61507 0.61507 0.29052 1.00000
  Mo3 Mo 0.66197 0.66197 0.65412 1.00000
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