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ZnMo3

Alexandria ALEX

Alex-ID: agm003261908 · Space group: Pm-3n (#223)

Basic Information

Formula
ZnMo3
Alex-ID
agm003261908
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
122.42
ų
Cell a
4.9653
Å
Cell b
4.9653
Å
Cell c
4.9653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnMo3
Mo
6.00 · 75.0%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-67.2820
eV
Raw total energy
-67.2820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Zn3Mo Mo

Computed at

2021-12-03 11:21:39.671274

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: agm003261908).

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 agm003261908
data_agm003261908
_cell_length_a     4.96530
_cell_length_b     4.96530
_cell_length_c     4.96530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.41519
_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 0.25000 0.50000 1.00000
  Mo2 Mo 0.00000 0.75000 0.50000 1.00000
  Mo3 Mo 0.25000 0.50000 0.00000 1.00000
  Mo4 Mo 0.50000 0.00000 0.25000 1.00000
  Mo5 Mo 0.50000 0.00000 0.75000 1.00000
  Mo6 Mo 0.75000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
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