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Mn2Cr4Mo

Alexandria ALEX

Alex-ID: agm045013852 · Space group: Fmmm (#69)

Basic Information

Formula
Mn2Cr4Mo
Alex-ID
agm045013852
Elements
3
Sites
7
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
85.31
ų
Cell a
2.5315
Å
Cell b
2.5315
Å
Cell c
14.2346
Å
α angle
83.25
°
β angle
83.25
°
γ angle
70.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr4Mo
Mn
2.00 · 28.6%
Cr
4.00 · 57.1%
Mo
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
0.0978
eV/atom
Corrected total energy
-66.9789
eV
Raw total energy
-66.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.3938
Total magnetisation
2.1087
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

MnCr15 Mo Mn2Mo

Computed at

2024-10-22 05:38:24.017962

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: agm045013852).

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 agm045013852
data_agm045013852
_cell_length_a     2.53154
_cell_length_b     2.53154
_cell_length_c     14.23458
_cell_angle_alpha  83.24805
_cell_angle_beta   83.24805
_cell_angle_gamma  70.92109
_cell_volume       85.31143
_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 0.14588 0.14588 0.20726 1.00000
  Mn2 Mn 0.85412 0.85412 0.79274 1.00000
  Cr1 Cr 0.28460 0.28460 0.93079 1.00000
  Cr2 Cr 0.71540 0.71540 0.06921 1.00000
  Cr3 Cr 0.57809 0.57809 0.34389 1.00000
  Cr4 Cr 0.42191 0.42191 0.65611 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
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