Navigation

HEAS Data Platform · Materials Science Database

Zn2Mo3

Alexandria ALEX

Alex-ID: agm005506402 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn2Mo3
Alex-ID
agm005506402
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
153.49
ų
Cell a
8.2188
Å
Cell b
7.1626
Å
Cell c
5.2888
Å
α angle
81.10
°
β angle
59.43
°
γ angle
39.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Mo3
Zn
4.00 · 40.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2886
eV/atom
Formation energy
0.2705
eV/atom
Corrected total energy
-67.3945
eV
Raw total energy
-67.3945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
6.6101
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Zn3Mo Mo

Computed at

2023-03-20 13:28:13.876339

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: agm005506402).

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 agm005506402
data_agm005506402
_cell_length_a     8.21884
_cell_length_b     7.16264
_cell_length_c     5.28878
_cell_angle_alpha  81.09698
_cell_angle_beta   59.42799
_cell_angle_gamma  39.47503
_cell_volume       153.49029
_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 0.35896 0.54517 0.19699 1.00000
  Zn2 Zn 0.89888 0.19699 0.54517 1.00000
  Zn3 Zn 0.70483 0.89104 0.35112 1.00000
  Zn4 Zn 0.05301 0.35112 0.89104 1.00000
  Mo1 Mo 0.33396 0.46270 0.74385 1.00000
  Mo2 Mo 0.45950 0.74385 0.46270 1.00000
  Mo3 Mo 0.78730 0.91604 0.79050 1.00000
  Mo4 Mo 0.50615 0.79050 0.91604 1.00000
  Mo5 Mo 0.94871 0.05129 0.05129 1.00000
  Mo6 Mo 0.19871 0.30129 0.30129 1.00000
Get direct link