Navigation

HEAS Data Platform · Materials Science Database

Zr3ScOs4

Alexandria ALEX

Alex-ID: agm005960880 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Zr3ScOs4
Alex-ID
agm005960880
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
139.81
ų
Cell a
3.2740
Å
Cell b
4.6225
Å
Cell c
9.2380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3ScOs4
Sc
1.00 · 12.5%
Os
4.00 · 50.0%
Zr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.5213
eV/atom
Corrected total energy
-81.0655
eV
Raw total energy
-81.0655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Zr3ScOs4

Computed at

2023-10-05 09:25:17.180696

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: agm005960880).

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 agm005960880
data_agm005960880
_cell_length_a     3.27401
_cell_length_b     4.62252
_cell_length_c     9.23798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.80924
_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 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.74858 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  Os4 Os 0.00000 0.50000 0.25142 1.00000
  Zr1 Zr 0.50000 0.00000 0.24525 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.75475 1.00000
Get direct link