MoPt22
Alexandria ALEXAlex-ID: agm006229767 · Space group: Fd-3m (#227)
Basic Information
Formula
MoPt22
Alex-ID
agm006229767
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
754.43
ų
Cell a
10.2183
Å
Cell b
10.2183
Å
Cell c
10.2183
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MoPt22
Mo
2.00 · 4.3%
Pt
44.00 · 95.7%
Energy & Stability
Energy above hull
0.3333
eV/atom
Formation energy
0.2702
eV/atom
Corrected total energy
-277.1055
eV
Raw total energy
-277.1055
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
72.6059
Total magnetisation
1.7415
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
MoPt8 Pt
Computed at
2023-11-03 10:22:37
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: agm006229767).
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 agm006229767
data_agm006229767
_cell_length_a 10.21830
_cell_length_b 10.21830
_cell_length_c 10.21830
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 754.43327
_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 0.12500 0.62500 0.12500 1.00000
Mo2 Mo 0.87500 0.37500 0.87500 1.00000
Pt1 Pt 0.31904 0.55794 0.80398 1.00000
Pt2 Pt 0.31904 0.30398 0.05794 1.00000
Pt3 Pt 0.05794 0.81904 0.31904 1.00000
Pt4 Pt 0.80398 0.81904 0.31904 1.00000
Pt5 Pt 0.31904 0.55794 0.31904 1.00000
Pt6 Pt 0.31904 0.30398 0.31904 1.00000
Pt7 Pt 0.80398 0.81904 0.05794 1.00000
Pt8 Pt 0.05794 0.81904 0.80398 1.00000
Pt9 Pt 0.80398 0.55794 0.31904 1.00000
Pt10 Pt 0.05794 0.30398 0.31904 1.00000
Pt11 Pt 0.31904 0.81904 0.80398 1.00000
Pt12 Pt 0.31904 0.81904 0.05794 1.00000
Pt13 Pt 0.68096 0.69602 0.94206 1.00000
Pt14 Pt 0.68096 0.44206 0.19602 1.00000
Pt15 Pt 0.94206 0.18096 0.68096 1.00000
Pt16 Pt 0.19602 0.18096 0.68096 1.00000
Pt17 Pt 0.68096 0.18096 0.94206 1.00000
Pt18 Pt 0.68096 0.18096 0.19602 1.00000
Pt19 Pt 0.19602 0.44206 0.68096 1.00000
Pt20 Pt 0.94206 0.69602 0.68096 1.00000
Pt21 Pt 0.19602 0.18096 0.94206 1.00000
Pt22 Pt 0.94206 0.18096 0.19602 1.00000
Pt23 Pt 0.68096 0.69602 0.68096 1.00000
Pt24 Pt 0.68096 0.44206 0.68096 1.00000
Pt25 Pt 0.48436 0.26564 0.48436 1.00000
Pt26 Pt 0.76564 0.98436 0.76564 1.00000
Pt27 Pt 0.76564 0.26564 0.48436 1.00000
Pt28 Pt 0.48436 0.98436 0.76564 1.00000
Pt29 Pt 0.48436 0.26564 0.76564 1.00000
Pt30 Pt 0.76564 0.98436 0.48436 1.00000
Pt31 Pt 0.51564 0.01564 0.23436 1.00000
Pt32 Pt 0.23436 0.73436 0.51564 1.00000
Pt33 Pt 0.23436 0.01564 0.23436 1.00000
Pt34 Pt 0.51564 0.73436 0.51564 1.00000
Pt35 Pt 0.51564 0.73436 0.23436 1.00000
Pt36 Pt 0.23436 0.01564 0.51564 1.00000
Pt37 Pt 0.00000 0.00000 0.00000 1.00000
Pt38 Pt 0.00000 0.50000 0.50000 1.00000
Pt39 Pt 0.50000 0.50000 0.00000 1.00000
Pt40 Pt 0.00000 0.50000 0.00000 1.00000
Pt41 Pt 0.50000 0.50000 0.50000 1.00000
Pt42 Pt 0.50000 0.00000 0.00000 1.00000
Pt43 Pt 0.00000 0.00000 0.50000 1.00000
Pt44 Pt 0.50000 0.00000 0.50000 1.00000
