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Sc6Zn5Os

Alexandria ALEX

Alex-ID: agm006102422 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6Zn5Os
Alex-ID
agm006102422
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.44
ų
Cell a
4.6915
Å
Cell b
6.6867
Å
Cell c
7.4082
Å
α angle
90.00
°
β angle
71.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Zn5Os
Sc
6.00 · 50.0%
Zn
5.00 · 41.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.4173
eV/atom
Corrected total energy
-60.6181
eV
Raw total energy
-60.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.6902
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sc6Zn5Os

Computed at

2023-09-06 04:30:24.880883

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: agm006102422).

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 agm006102422
data_agm006102422
_cell_length_a     4.69151
_cell_length_b     6.68673
_cell_length_c     7.40818
_cell_angle_alpha  90.00029
_cell_angle_beta   71.53993
_cell_angle_gamma  90.00090
_cell_volume       220.44236
_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
  Sc1 Sc 0.83841 0.75658 0.32318 1.00000
  Sc2 Sc 0.83841 0.24342 0.32318 1.00000
  Sc3 Sc 0.49999 0.23855 1.00000 1.00000
  Sc4 Sc 0.50001 0.76145 0.00000 1.00000
  Sc5 Sc 0.16159 0.75658 0.67682 1.00000
  Sc6 Sc 0.16159 0.24342 0.67682 1.00000
  Zn1 Zn 0.66793 0.50000 0.66414 1.00000
  Zn2 Zn 0.33076 0.00000 0.33848 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66924 1.00000 0.66152 1.00000
  Zn5 Zn 0.33207 0.50000 0.33586 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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