Navigation

HEAS Data Platform · Materials Science Database

Mn5Cr12Os

Alexandria ALEX

Alex-ID: agm063672150 · Space group: P-1 (#2)

Basic Information

Formula
Mn5Cr12Os
Alex-ID
agm063672150
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.75
ų
Cell a
4.7293
Å
Cell b
6.3968
Å
Cell c
7.3495
Å
α angle
104.26
°
β angle
100.37
°
γ angle
98.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Cr12Os
Mn
5.00 · 27.8%
Cr
12.00 · 66.7%
Os
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-171.5015
eV
Raw total energy
-171.5015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
22.8282
Total magnetisation
0.0407
μB

Additional Information

Prototype ID

AB5C12_101_spg12

Decomposition

MnCr15 Mn24Os5 MnOs

Computed at

2024-10-15 10:45:37.240187

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: agm063672150).

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 agm063672150
data_agm063672150
_cell_length_a     4.72928
_cell_length_b     6.39679
_cell_length_c     7.34950
_cell_angle_alpha  104.25560
_cell_angle_beta   100.36751
_cell_angle_gamma  98.33509
_cell_volume       207.75432
_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 0.50000 0.00000 1.00000
  Mn2 Mn 0.66813 0.15943 0.32980 1.00000
  Mn3 Mn 0.33187 0.84057 0.67020 1.00000
  Mn4 Mn 0.16549 0.16779 0.83432 1.00000
  Mn5 Mn 0.83451 0.83221 0.16568 1.00000
  Cr1 Cr 0.01064 0.49610 0.66920 1.00000
  Cr2 Cr 0.98936 0.50390 0.33080 1.00000
  Cr3 Cr 0.50105 0.50427 0.84157 1.00000
  Cr4 Cr 0.49895 0.49573 0.15843 1.00000
  Cr5 Cr 0.16281 0.16814 0.16622 1.00000
  Cr6 Cr 0.16351 0.15707 0.49735 1.00000
  Cr7 Cr 0.83649 0.84293 0.50265 1.00000
  Cr8 Cr 0.83719 0.83186 0.83378 1.00000
  Cr9 Cr 0.33043 0.83800 0.00181 1.00000
  Cr10 Cr 0.66603 0.16983 0.67006 1.00000
  Cr11 Cr 0.33397 0.83017 0.32994 1.00000
  Cr12 Cr 0.66957 0.16200 0.99819 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
Get direct link