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Zn3Mo5

Alexandria ALEX

Alex-ID: agm005521997 · Space group: I4/mcm (#140)

Basic Information

Formula
Zn3Mo5
Alex-ID
agm005521997
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
241.94
ų
Cell a
4.8572
Å
Cell b
7.4624
Å
Cell c
7.4624
Å
α angle
96.08
°
β angle
108.96
°
γ angle
71.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Mo5
Mo
10.00 · 62.5%
Zn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
0.1572
eV/atom
Corrected total energy
-113.4646
eV
Raw total energy
-113.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
10.7166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_99_spg140

Decomposition

Zn3Mo Mo

Computed at

2023-07-31 15:41:13

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: agm005521997).

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 agm005521997
data_agm005521997
_cell_length_a     4.85725
_cell_length_b     7.46235
_cell_length_c     7.46240
_cell_angle_alpha  96.07888
_cell_angle_beta   108.95647
_cell_angle_gamma  71.04299
_cell_volume       241.94159
_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 0.75039 0.49984 0.50019 1.00000
  Mo2 Mo 0.25040 0.50017 0.50052 1.00000
  Mo3 Mo 0.23385 0.83900 0.30132 1.00000
  Mo4 Mo 0.76709 0.16086 0.69955 1.00000
  Mo5 Mo 0.26705 0.30083 0.83946 1.00000
  Mo6 Mo 0.73386 0.69905 0.16132 1.00000
  Mo7 Mo 0.43340 0.83875 0.69936 1.00000
  Mo8 Mo 0.56738 0.16139 0.30150 1.00000
  Mo9 Mo 0.93342 0.30113 0.16170 1.00000
  Mo10 Mo 0.06736 0.69898 0.83906 1.00000
  Zn1 Zn 0.25046 0.99877 0.99928 1.00000
  Zn2 Zn 0.75045 0.00122 0.00171 1.00000
  Zn3 Zn 0.67106 0.49982 0.84674 1.00000
  Zn4 Zn 0.32971 0.50018 0.15389 1.00000
  Zn5 Zn 0.82969 0.84642 0.50019 1.00000
  Zn6 Zn 0.17108 0.15359 0.50054 1.00000
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