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Sc2Zn2Os

Alexandria ALEX

Alex-ID: agm014501460 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2Zn2Os
Alex-ID
agm014501460
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.94
ų
Cell a
8.5649
Å
Cell b
8.5649
Å
Cell c
8.5649
Å
α angle
158.15
°
β angle
158.15
°
γ angle
31.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Zn2Os
Sc
2.00 · 40.0%
Zn
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.3800
eV/atom
Corrected total energy
-28.3492
eV
Raw total energy
-28.3492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
1.4017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Sc2Zn3Os Sc2ZnOs

Computed at

2025-04-15 21:41:43

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: agm014501460).

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 agm014501460
data_agm014501460
_cell_length_a     8.56487
_cell_length_b     8.56487
_cell_length_c     8.56487
_cell_angle_alpha  158.15357
_cell_angle_beta   158.15357
_cell_angle_gamma  31.08867
_cell_volume       86.94161
_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 0.59302 0.59302 0.00000 1.00000
  Sc2 Sc 0.40698 0.40698 0.00000 1.00000
  Zn1 Zn 0.79045 0.79045 0.00000 1.00000
  Zn2 Zn 0.20955 0.20955 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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