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Mn(Mo3W)2

Alexandria ALEX

Alex-ID: agm005661876 · Space group: Immm (#71)

Basic Information

Formula
Mn(Mo3W)2
Alex-ID
agm005661876
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.85
ų
Cell a
4.4551
Å
Cell b
5.2609
Å
Cell c
7.4093
Å
α angle
110.79
°
β angle
107.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Mo3W)2
Mn
1.00 · 11.1%
Mo
6.00 · 66.7%
W
2.00 · 22.2%

Energy & Stability

Energy above hull
0.7503
eV/atom
Formation energy
0.6955
eV/atom
Corrected total energy
-93.8031
eV
Raw total energy
-93.8031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.1746
Total magnetisation
2.2552
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Mo4W Mn2W

Computed at

2023-07-08 18:32:24.422114

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: agm005661876).

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 agm005661876
data_agm005661876
_cell_length_a     4.45514
_cell_length_b     5.26087
_cell_length_c     7.40934
_cell_angle_alpha  110.78593
_cell_angle_beta   107.37516
_cell_angle_gamma  89.99641
_cell_volume       153.85266
_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
  Mn1 Mn 1.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.69407 0.93651 0.38766 1.00000
  Mo2 Mo 0.30593 0.06349 0.61234 1.00000
  Mo3 Mo 0.30593 0.54885 0.61234 1.00000
  Mo4 Mo 0.50000 0.25277 1.00000 1.00000
  Mo5 Mo 0.50000 0.74723 1.00000 1.00000
  Mo6 Mo 0.69407 0.45115 0.38766 1.00000
  W1 W 0.89386 0.39419 0.78837 1.00000
  W2 W 0.10614 0.60581 0.21163 1.00000
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