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ScNiOs2

Alexandria ALEX

Alex-ID: agm004323830 · Space group: Pmm2 (#25)

Basic Information

Formula
ScNiOs2
Alex-ID
agm004323830
Elements
3
Sites
4
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
59.72
ų
Cell a
3.8256
Å
Cell b
2.8120
Å
Cell c
6.2183
Å
α angle
63.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNiOs2
Ni
1.00 · 25.0%
Os
2.00 · 50.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-34.9194
eV
Raw total energy
-34.9194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7737
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_23_spg25

Decomposition

ScNi2 Sc2NiOs3 Os

Computed at

2023-03-01 07:53:24.694974

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: agm004323830).

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 agm004323830
data_agm004323830
_cell_length_a     3.82559
_cell_length_b     2.81199
_cell_length_c     6.21829
_cell_angle_alpha  63.21885
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       59.71801
_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
  Ni1 Ni 0.50000 0.74840 0.75185 1.00000
  Os1 Os 0.00000 0.98472 0.01515 1.00000
  Os2 Os 0.50000 0.28455 0.21557 1.00000
  Sc1 Sc 0.00000 0.48232 0.51743 1.00000
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