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HEAS Data Platform · Materials Science Database

Cr2Ni6Os

Alexandria ALEX

Alex-ID: agm005674829 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Ni6Os
Alex-ID
agm005674829
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.43
ų
Cell a
3.5647
Å
Cell b
5.6027
Å
Cell c
5.6927
Å
α angle
107.49
°
β angle
108.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ni6Os
Cr
2.00 · 22.2%
Ni
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-64.9677
eV
Raw total energy
-64.9677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
11.5480
Total magnetisation
0.0072
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

CrOs7 CrNi2 Ni

Computed at

2023-07-06 22:13:32.445265

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: agm005674829).

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 agm005674829
data_agm005674829
_cell_length_a     3.56472
_cell_length_b     5.60268
_cell_length_c     5.69268
_cell_angle_alpha  107.49355
_cell_angle_beta   108.24596
_cell_angle_gamma  90.00000
_cell_volume       102.42654
_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
  Cr1 Cr 0.94248 0.16311 0.88497 1.00000
  Cr2 Cr 0.05752 0.83689 0.11503 1.00000
  Ni1 Ni 0.39007 0.83691 0.78013 1.00000
  Ni2 Ni 0.60993 0.16309 0.21987 1.00000
  Ni3 Ni 0.72261 0.83929 0.44523 1.00000
  Ni4 Ni 0.16683 0.50022 0.33365 1.00000
  Ni5 Ni 0.27739 0.16071 0.55477 1.00000
  Ni6 Ni 0.83317 0.49978 0.66635 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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