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Mn3Cr3Os2

Alexandria ALEX

Alex-ID: agm009875666 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Mn3Cr3Os2
Alex-ID
agm009875666
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
194.01
ų
Cell a
16.9096
Å
Cell b
2.7224
Å
Cell c
4.2144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr3Os2
Mn
6.00 · 37.5%
Cr
6.00 · 37.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
0.0930
eV/atom
Corrected total energy
-156.1890
eV
Raw total energy
-156.1890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_314_spg11

Decomposition

MnCr15 Mn24Os5 MnOs

Computed at

2024-03-25 06:16:12.504176

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: agm009875666).

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 agm009875666
data_agm009875666
_cell_length_a     16.90960
_cell_length_b     2.72243
_cell_length_c     4.21442
_cell_angle_alpha  90.00005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.01168
_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 0.51461 0.75000 0.74596 1.00000
  Mn2 Mn 0.01461 0.25000 0.25404 1.00000
  Mn3 Mn 0.98539 0.75000 0.74596 1.00000
  Mn4 Mn 0.48539 0.25000 0.25404 1.00000
  Mn5 Mn 0.25000 0.25001 0.36526 1.00000
  Mn6 Mn 0.75000 0.74999 0.63474 1.00000
  Cr1 Cr 0.35722 0.75002 0.23957 1.00000
  Cr2 Cr 0.85722 0.24998 0.76043 1.00000
  Cr3 Cr 0.14278 0.75002 0.23957 1.00000
  Cr4 Cr 0.64278 0.24998 0.76043 1.00000
  Cr5 Cr 0.25000 0.75005 0.85315 1.00000
  Cr6 Cr 0.75000 0.24995 0.14685 1.00000
  Os1 Os 0.88883 0.74999 0.25974 1.00000
  Os2 Os 0.38883 0.25001 0.74026 1.00000
  Os3 Os 0.61117 0.74999 0.25974 1.00000
  Os4 Os 0.11117 0.25001 0.74026 1.00000
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