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Mn2Cr5Mo2

Alexandria ALEX

Alex-ID: agm009792872 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr5Mo2
Alex-ID
agm009792872
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.13
ų
Cell a
4.8295
Å
Cell b
4.8295
Å
Cell c
8.7693
Å
α angle
72.54
°
β angle
72.54
°
γ angle
35.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr5Mo2
Mn
2.00 · 22.2%
Cr
5.00 · 55.6%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
0.1028
eV/atom
Corrected total energy
-87.1929
eV
Raw total energy
-87.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
9.1127
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

MnCr15 Mo Mn2Mo

Computed at

2024-03-25 02:17:45.978284

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: agm009792872).

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 agm009792872
data_agm009792872
_cell_length_a     4.82951
_cell_length_b     4.82951
_cell_length_c     8.76935
_cell_angle_alpha  72.54173
_cell_angle_beta   72.54173
_cell_angle_gamma  35.28218
_cell_volume       112.13441
_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 0.00430 0.00430 0.15236 1.00000
  Mn2 Mn 0.99570 0.99570 0.84764 1.00000
  Cr1 Cr 0.33116 0.33116 0.73097 1.00000
  Cr2 Cr 0.66884 0.66884 0.26903 1.00000
  Cr3 Cr 0.32742 0.32742 0.05281 1.00000
  Cr4 Cr 0.67258 0.67258 0.94719 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.33999 0.33999 0.37869 1.00000
  Mo2 Mo 0.66001 0.66001 0.62131 1.00000
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