ZnMo22
Alexandria ALEXAlex-ID: agm006236347 · Space group: Fd-3m (#227)
Basic Information
Formula
ZnMo22
Alex-ID
agm006236347
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
756.44
ų
Cell a
10.2273
Å
Cell b
10.2273
Å
Cell c
10.2273
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnMo22
Mo
44.00 · 95.7%
Zn
2.00 · 4.3%
Energy & Stability
Energy above hull
0.4511
eV/atom
Formation energy
0.4492
eV/atom
Corrected total energy
-458.4634
eV
Raw total energy
-458.4634
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
57.1967
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
Zn3Mo Mo
Computed at
2023-11-03 13:17:41
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: agm006236347).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006236347
data_agm006236347
_cell_length_a 10.22734
_cell_length_b 10.22734
_cell_length_c 10.22734
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 756.43700
_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 0.31831 0.55645 0.80693 1.00000
Mo2 Mo 0.31831 0.30693 0.05645 1.00000
Mo3 Mo 0.05645 0.81831 0.31831 1.00000
Mo4 Mo 0.80693 0.81831 0.31831 1.00000
Mo5 Mo 0.31831 0.55645 0.31831 1.00000
Mo6 Mo 0.31831 0.30693 0.31831 1.00000
Mo7 Mo 0.80693 0.81831 0.05645 1.00000
Mo8 Mo 0.05645 0.81831 0.80693 1.00000
Mo9 Mo 0.80693 0.55645 0.31831 1.00000
Mo10 Mo 0.05645 0.30693 0.31831 1.00000
Mo11 Mo 0.31831 0.81831 0.80693 1.00000
Mo12 Mo 0.31831 0.81831 0.05645 1.00000
Mo13 Mo 0.68169 0.69307 0.94355 1.00000
Mo14 Mo 0.68169 0.44355 0.19307 1.00000
Mo15 Mo 0.94355 0.18169 0.68169 1.00000
Mo16 Mo 0.19307 0.18169 0.68169 1.00000
Mo17 Mo 0.68169 0.18169 0.94355 1.00000
Mo18 Mo 0.68169 0.18169 0.19307 1.00000
Mo19 Mo 0.19307 0.44355 0.68169 1.00000
Mo20 Mo 0.94355 0.69307 0.68169 1.00000
Mo21 Mo 0.19307 0.18169 0.94355 1.00000
Mo22 Mo 0.94355 0.18169 0.19307 1.00000
Mo23 Mo 0.68169 0.69307 0.68169 1.00000
Mo24 Mo 0.68169 0.44355 0.68169 1.00000
Mo25 Mo 0.48498 0.26502 0.48498 1.00000
Mo26 Mo 0.76502 0.98498 0.76502 1.00000
Mo27 Mo 0.76502 0.26502 0.48498 1.00000
Mo28 Mo 0.48498 0.98498 0.76502 1.00000
Mo29 Mo 0.48498 0.26502 0.76502 1.00000
Mo30 Mo 0.76502 0.98498 0.48498 1.00000
Mo31 Mo 0.51502 0.01502 0.23498 1.00000
Mo32 Mo 0.23498 0.73498 0.51502 1.00000
Mo33 Mo 0.23498 0.01502 0.23498 1.00000
Mo34 Mo 0.51502 0.73498 0.51502 1.00000
Mo35 Mo 0.51502 0.73498 0.23498 1.00000
Mo36 Mo 0.23498 0.01502 0.51502 1.00000
Mo37 Mo 0.00000 0.00000 0.00000 1.00000
Mo38 Mo 0.00000 0.50000 0.50000 1.00000
Mo39 Mo 0.50000 0.50000 0.00000 1.00000
Mo40 Mo 0.00000 0.50000 0.00000 1.00000
Mo41 Mo 0.50000 0.50000 0.50000 1.00000
Mo42 Mo 0.50000 0.00000 0.00000 1.00000
Mo43 Mo 0.00000 0.00000 0.50000 1.00000
Mo44 Mo 0.50000 0.00000 0.50000 1.00000
Zn1 Zn 0.12500 0.62500 0.12500 1.00000
Zn2 Zn 0.87500 0.37500 0.87500 1.00000
