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Ce6Tc2Os

Alexandria ALEX

Alex-ID: agm005807768 · Space group: Immm (#71)

Basic Information

Formula
Ce6Tc2Os
Alex-ID
agm005807768
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
421.60
ų
Cell a
8.2200
Å
Cell b
8.2200
Å
Cell c
8.2200
Å
α angle
102.77
°
β angle
109.63
°
γ angle
116.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Tc2Os
Ce
12.00 · 66.7%
Tc
4.00 · 22.2%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.0704
eV/atom
Corrected total energy
-136.3972
eV
Raw total energy
-136.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
38.8664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ce4Os3 Ce7Os3 Ce2Tc

Computed at

2023-07-09 20:39:18.464372

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: agm005807768).

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 agm005807768
data_agm005807768
_cell_length_a     8.21999
_cell_length_b     8.21999
_cell_length_c     8.21999
_cell_angle_alpha  102.76812
_cell_angle_beta   109.62573
_cell_angle_gamma  116.30310
_cell_volume       421.60110
_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 0.53602 0.71184 0.82418 1.00000
  Ce2 Ce 0.46398 0.28816 0.17582 1.00000
  Ce3 Ce 0.11234 0.28816 0.82418 1.00000
  Ce4 Ce 0.88766 0.71184 0.17582 1.00000
  Ce5 Ce 0.80971 0.75961 0.56932 1.00000
  Ce6 Ce 0.19029 0.24039 0.43068 1.00000
  Ce7 Ce 0.19029 0.75961 0.94989 1.00000
  Ce8 Ce 0.80971 0.24039 0.05011 1.00000
  Ce9 Ce 0.71544 0.37773 0.66229 1.00000
  Ce10 Ce 0.28456 0.62227 0.33771 1.00000
  Ce11 Ce 0.28456 0.94684 0.66229 1.00000
  Ce12 Ce 0.71544 0.05316 0.33771 1.00000
  Tc1 Tc 0.50000 0.35469 0.85469 1.00000
  Tc2 Tc 0.50000 0.64531 0.14531 1.00000
  Tc3 Tc 0.67344 1.00000 0.67344 1.00000
  Tc4 Tc 0.32656 0.00000 0.32656 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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