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Mn4Mo

Alexandria ALEX

Alex-ID: agm005411219 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Mo
Alex-ID
agm005411219
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
62.72
ų
Cell a
5.4088
Å
Cell b
5.4088
Å
Cell c
5.4088
Å
α angle
140.79
°
β angle
140.79
°
γ angle
56.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Mo
Mn
4.00 · 80.0%
Mo
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3903
eV/atom
Formation energy
0.3514
eV/atom
Corrected total energy
-45.7522
eV
Raw total energy
-45.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.6321
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Mn2Mo Mn

Computed at

2023-03-17 17:55:26.110876

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: agm005411219).

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 agm005411219
data_agm005411219
_cell_length_a     5.40876
_cell_length_b     5.40876
_cell_length_c     5.40876
_cell_angle_alpha  140.79167
_cell_angle_beta   140.79167
_cell_angle_gamma  56.65320
_cell_volume       62.71917
_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 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.60898 0.60898 0.00000 1.00000
  Mn3 Mn 0.39102 0.39102 0.00000 1.00000
  Mn4 Mn 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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