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Mn12Mo4C

Alexandria ALEX

Alex-ID: agm099530147 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn12Mo4C
Alex-ID
agm099530147
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.69
ų
Cell a
7.2519
Å
Cell b
7.2519
Å
Cell c
3.8732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn12Mo4C
Mn
12.00 · 70.6%
Mo
4.00 · 23.5%
C
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1838
eV/atom
Formation energy
0.1134
eV/atom
Corrected total energy
-160.6547
eV
Raw total energy
-160.6547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7125
Total magnetisation
12.5396
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Mn21(MoC3)2 Mn2Mo Mn

Computed at

2025-04-13 08:47:57

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: agm099530147).

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 agm099530147
data_agm099530147
_cell_length_a     7.25193
_cell_length_b     7.25193
_cell_length_c     3.87315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.69105
_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 0.50000 0.23638 0.50000 1.00000
  Mn2 Mn 0.00000 0.24598 0.50000 1.00000
  Mn3 Mn 0.50000 0.76362 0.50000 1.00000
  Mn4 Mn 0.00000 0.75402 0.50000 1.00000
  Mn5 Mn 0.23638 0.50000 0.50000 1.00000
  Mn6 Mn 0.76362 0.50000 0.50000 1.00000
  Mn7 Mn 0.24598 0.00000 0.50000 1.00000
  Mn8 Mn 0.75402 0.00000 0.50000 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.00000 0.50000 0.00000 1.00000
  Mn11 Mn 0.50000 0.00000 0.00000 1.00000
  Mn12 Mn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.24596 0.24596 0.00000 1.00000
  Mo2 Mo 0.75404 0.24596 0.00000 1.00000
  Mo3 Mo 0.24596 0.75404 0.00000 1.00000
  Mo4 Mo 0.75404 0.75404 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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