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Mn3Mo5

Alexandria ALEX

Alex-ID: agm008907003 · Space group: Immm (#71)

Basic Information

Formula
Mn3Mo5
Alex-ID
agm008907003
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.81
ų
Cell a
8.9249
Å
Cell b
8.9249
Å
Cell c
8.9249
Å
α angle
159.90
°
β angle
151.94
°
γ angle
34.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Mo5
Mn
3.00 · 37.5%
Mo
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-80.5866
eV
Raw total energy
-80.5866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.5714
Total magnetisation
4.0861
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

Mn2Mo Mo

Computed at

2024-10-15 11:53:41.826306

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: agm008907003).

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 agm008907003
data_agm008907003
_cell_length_a     8.92492
_cell_length_b     8.92492
_cell_length_c     8.92492
_cell_angle_alpha  159.90110
_cell_angle_beta   151.93941
_cell_angle_gamma  34.75960
_cell_volume       114.80591
_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 0.87776 0.37776 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.12224 0.62224 0.50000 1.00000
  Mo1 Mo 0.74859 0.74859 0.00000 1.00000
  Mo2 Mo 0.25141 0.25141 0.00000 1.00000
  Mo3 Mo 0.37964 0.87964 0.50000 1.00000
  Mo4 Mo 0.62036 0.12036 0.50000 1.00000
  Mo5 Mo 0.00000 0.00000 0.00000 1.00000
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