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Mn3Mo2

Alexandria ALEX

Alex-ID: agm005408311 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Mo2
Alex-ID
agm005408311
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
66.08
ų
Cell a
11.1476
Å
Cell b
11.1476
Å
Cell c
11.1476
Å
α angle
13.54
°
β angle
13.54
°
γ angle
13.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Mo2
Mn
3.00 · 60.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3974
eV/atom
Formation energy
0.3392
eV/atom
Corrected total energy
-47.4751
eV
Raw total energy
-47.4751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6764
Total magnetisation
1.5291
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Mn2Mo Mo

Computed at

2023-03-17 18:30:46.008092

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: agm005408311).

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 agm005408311
data_agm005408311
_cell_length_a     11.14757
_cell_length_b     11.14757
_cell_length_c     11.14757
_cell_angle_alpha  13.54128
_cell_angle_beta   13.54128
_cell_angle_gamma  13.54128
_cell_volume       66.07866
_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 0.80521 0.80521 0.80521 1.00000
  Mn3 Mn 0.19479 0.19479 0.19479 1.00000
  Mo1 Mo 0.59710 0.59710 0.59710 1.00000
  Mo2 Mo 0.40290 0.40290 0.40290 1.00000
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