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ZrScOs

Alexandria ALEX

Alex-ID: agm005677771 · Space group: Ima2 (#46)

Basic Information

Formula
ZrScOs
Alex-ID
agm005677771
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
362.21
ų
Cell a
7.3225
Å
Cell b
8.2479
Å
Cell c
8.2479
Å
α angle
57.48
°
β angle
63.65
°
γ angle
63.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScOs
Zr
6.00 · 33.3%
Sc
6.00 · 33.3%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.2980
eV/atom
Corrected total energy
-162.0202
eV
Raw total energy
-162.0202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_273_spg46

Decomposition

Zr5ScOs6 Sc11Os4 Zr7Os2

Computed at

2023-06-18 10:54:04.213516

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: agm005677771).

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 agm005677771
data_agm005677771
_cell_length_a     7.32249
_cell_length_b     8.24788
_cell_length_c     8.24788
_cell_angle_alpha  57.47794
_cell_angle_beta   63.64694
_cell_angle_gamma  63.64693
_cell_volume       362.21287
_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
  Zr1 Zr 0.01743 0.00000 1.00000 1.00000
  Zr2 Zr 0.01743 0.50000 0.50000 1.00000
  Zr3 Zr 0.75352 0.38707 0.34781 1.00000
  Zr4 Zr 0.48841 0.61293 0.65219 1.00000
  Zr5 Zr 0.48841 0.15219 0.11293 1.00000
  Zr6 Zr 0.75352 0.84781 0.88707 1.00000
  Sc1 Sc 0.16156 0.03718 0.53718 1.00000
  Sc2 Sc 0.73592 0.96282 0.46282 1.00000
  Sc3 Sc 0.32056 0.77406 0.27406 1.00000
  Sc4 Sc 0.36869 0.22594 0.72594 1.00000
  Sc5 Sc 0.76327 0.44321 0.94321 1.00000
  Sc6 Sc 0.14968 0.55679 0.05679 1.00000
  Os1 Os 0.77090 0.23047 0.73047 1.00000
  Os2 Os 0.73184 0.76953 0.26953 1.00000
  Os3 Os 0.09729 0.21875 0.10590 1.00000
  Os4 Os 0.42194 0.78125 0.89410 1.00000
  Os5 Os 0.42194 0.39410 0.28125 1.00000
  Os6 Os 0.09729 0.60590 0.71875 1.00000
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