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Sc(MoOs)2

Alexandria ALEX

Alex-ID: agm005409138 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc(MoOs)2
Alex-ID
agm005409138
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.27
ų
Cell a
6.0096
Å
Cell b
6.0096
Å
Cell c
6.0096
Å
α angle
138.51
°
β angle
138.51
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(MoOs)2
Sc
1.00 · 20.0%
Mo
2.00 · 40.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2640
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-50.2707
eV
Raw total energy
-50.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mo ScOs2

Computed at

2023-03-17 20:54:36.184286

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: agm005409138).

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 agm005409138
data_agm005409138
_cell_length_a     6.00959
_cell_length_b     6.00959
_cell_length_c     6.00959
_cell_angle_alpha  138.51116
_cell_angle_beta   138.51116
_cell_angle_gamma  60.12103
_cell_volume       94.26638
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.25000 0.75000 0.50000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.61946 0.61946 0.00000 1.00000
  Os2 Os 0.38054 0.38054 0.00000 1.00000
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