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CrOs11

Alexandria ALEX

Alex-ID: agm044689944 · Space group: P-1 (#2)

Basic Information

Formula
CrOs11
Alex-ID
agm044689944
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.18
ų
Cell a
4.7000
Å
Cell b
6.0777
Å
Cell c
6.6575
Å
α angle
111.41
°
β angle
89.97
°
γ angle
104.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrOs11
Cr
1.00 · 8.3%
Os
11.00 · 91.7%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-131.6094
eV
Raw total energy
-131.6094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
10.4925
Total magnetisation
0.0093
μB

Additional Information

Prototype ID

AB11_35_spg8

Decomposition

CrOs7 Os

Computed at

2024-08-25 22:24:49.204624

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: agm044689944).

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 agm044689944
data_agm044689944
_cell_length_a     4.69997
_cell_length_b     6.07765
_cell_length_c     6.65747
_cell_angle_alpha  111.40861
_cell_angle_beta   89.96510
_cell_angle_gamma  104.89774
_cell_volume       170.17521
_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 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.91800 0.74697 0.91276 1.00000
  Os2 Os 0.08200 0.25303 0.08724 1.00000
  Os3 Os 0.58169 0.74586 0.58208 1.00000
  Os4 Os 0.41831 0.25414 0.41792 1.00000
  Os5 Os 0.50000 0.00000 0.00000 1.00000
  Os6 Os 0.75284 0.25141 0.74764 1.00000
  Os7 Os 0.16468 0.99589 0.66513 1.00000
  Os8 Os 0.33199 0.49915 0.83017 1.00000
  Os9 Os 0.24716 0.74859 0.25236 1.00000
  Os10 Os 0.66801 0.50085 0.16983 1.00000
  Os11 Os 0.83532 0.00411 0.33487 1.00000
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