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MnCr3Mo2

Alexandria ALEX

Alex-ID: agm033280696 · Space group: R-3m (#166)

Basic Information

Formula
MnCr3Mo2
Alex-ID
agm033280696
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
77.77
ų
Cell a
4.8033
Å
Cell b
4.8033
Å
Cell c
4.8033
Å
α angle
59.67
°
β angle
59.67
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr3Mo2
Mn
1.00 · 16.7%
Cr
3.00 · 50.0%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
0.0476
eV/atom
Corrected total energy
-59.4161
eV
Raw total energy
-59.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6340
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

MnCr15 Mo Mn2Mo

Computed at

2024-08-13 19:25:00.438699

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: agm033280696).

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 agm033280696
data_agm033280696
_cell_length_a     4.80330
_cell_length_b     4.80330
_cell_length_c     4.80330
_cell_angle_alpha  59.66911
_cell_angle_beta   59.66911
_cell_angle_gamma  59.66911
_cell_volume       77.77262
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.62530 0.62530 0.62530 1.00000
  Mo2 Mo 0.37470 0.37470 0.37470 1.00000
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