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ScCrOs

Alexandria ALEX

Alex-ID: agm003202095 · Space group: Imma (#74)

Basic Information

Formula
ScCrOs
Alex-ID
agm003202095
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
94.29
ų
Cell a
5.0831
Å
Cell b
4.9616
Å
Cell c
5.0829
Å
α angle
119.07
°
β angle
91.71
°
γ angle
60.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCrOs
Sc
2.00 · 33.3%
Cr
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-56.0491
eV
Raw total energy
-56.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ScCrOs

Computed at

2021-12-05 14:15:36.287695

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: agm003202095).

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 agm003202095
data_agm003202095
_cell_length_a     5.08312
_cell_length_b     4.96156
_cell_length_c     5.08291
_cell_angle_alpha  119.06830
_cell_angle_beta   91.71081
_cell_angle_gamma  60.92765
_cell_volume       94.29211
_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 0.64379 0.74180 0.25072 1.00000
  Sc2 Sc 0.39567 0.24184 0.00263 1.00000
  Cr1 Cr 0.01973 0.99184 0.62671 1.00000
  Cr2 Cr 0.01973 0.49182 0.62671 1.00000
  Os1 Os 0.51972 0.49182 0.62667 1.00000
  Os2 Os 0.01972 0.99183 0.12668 1.00000
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