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Ce6Ni2Os

Alexandria ALEX

Alex-ID: agm005803560 · Space group: Immm (#71)

Basic Information

Formula
Ce6Ni2Os
Alex-ID
agm005803560
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
408.00
ų
Cell a
8.2584
Å
Cell b
8.2583
Å
Cell c
8.2584
Å
α angle
94.10
°
β angle
113.43
°
γ angle
122.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ni2Os
Ce
12.00 · 66.7%
Ni
4.00 · 22.2%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.1309
eV/atom
Corrected total energy
-119.1586
eV
Raw total energy
-119.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
39.1659
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1176_spg71

Decomposition

Ce7Os3 CeNi Ce

Computed at

2023-07-09 04:19:32.000757

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: agm005803560).

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 agm005803560
data_agm005803560
_cell_length_a     8.25840
_cell_length_b     8.25828
_cell_length_c     8.25836
_cell_angle_alpha  94.09791
_cell_angle_beta   113.43335
_cell_angle_gamma  122.06349
_cell_volume       407.99942
_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
  Ce1 Ce 0.50220 0.68435 0.81785 1.00000
  Ce2 Ce 0.49780 0.31565 0.18215 1.00000
  Ce3 Ce 0.13349 0.31565 0.81784 1.00000
  Ce4 Ce 0.86651 0.68435 0.18216 1.00000
  Ce5 Ce 0.82006 0.77915 0.59920 1.00000
  Ce6 Ce 0.17994 0.22085 0.40080 1.00000
  Ce7 Ce 0.17995 0.77915 0.95909 1.00000
  Ce8 Ce 0.82005 0.22085 0.04091 1.00000
  Ce9 Ce 0.72699 0.38218 0.65518 1.00000
  Ce10 Ce 0.27301 0.61782 0.34482 1.00000
  Ce11 Ce 0.27301 0.92820 0.65518 1.00000
  Ce12 Ce 0.72699 0.07180 0.34482 1.00000
  Ni1 Ni 0.50001 0.33655 0.83655 1.00000
  Ni2 Ni 0.49999 0.66345 0.16345 1.00000
  Ni3 Ni 0.65651 0.00000 0.65651 1.00000
  Ni4 Ni 0.34349 1.00000 0.34349 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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