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Mn4Mo3

Alexandria ALEX

Alex-ID: agm005486560 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Mo3
Alex-ID
agm005486560
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.62
ų
Cell a
10.4272
Å
Cell b
10.4272
Å
Cell c
10.4272
Å
α angle
163.21
°
β angle
163.21
°
γ angle
23.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Mo3
Mn
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-68.2798
eV
Raw total energy
-68.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.7017
Total magnetisation
5.4578
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Mn2Mo Mo

Computed at

2023-03-19 09:31:18.892378

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: agm005486560).

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 agm005486560
data_agm005486560
_cell_length_a     10.42716
_cell_length_b     10.42716
_cell_length_c     10.42716
_cell_angle_alpha  163.20582
_cell_angle_beta   163.20582
_cell_angle_gamma  23.83716
_cell_volume       94.62224
_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 0.85762 0.85762 0.00000 1.00000
  Mn2 Mn 0.56992 0.56992 0.00000 1.00000
  Mn3 Mn 0.43008 0.43008 0.00000 1.00000
  Mn4 Mn 0.14238 0.14238 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.70786 0.70786 0.00000 1.00000
  Mo3 Mo 0.29214 0.29214 0.00000 1.00000
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