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Mn5Mo3

Alexandria ALEX

Alex-ID: agm005489402 · Space group: Cmmm (#65)

Basic Information

Formula
Mn5Mo3
Alex-ID
agm005489402
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
103.89
ų
Cell a
5.1271
Å
Cell b
5.1271
Å
Cell c
4.1817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Mo3
Mn
5.00 · 62.5%
Mo
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
0.0988
eV/atom
Corrected total energy
-77.5508
eV
Raw total energy
-77.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.2980
Total magnetisation
4.1103
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Mn2Mo Mo

Computed at

2023-03-19 02:06:35.764576

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: agm005489402).

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 agm005489402
data_agm005489402
_cell_length_a     5.12706
_cell_length_b     5.12706
_cell_length_c     4.18171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.06948
_cell_volume       103.89124
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.74364 0.74364 0.50000 1.00000
  Mn5 Mn 0.25636 0.25636 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.76218 0.23782 0.50000 1.00000
  Mo3 Mo 0.23782 0.76218 0.50000 1.00000
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