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Sc6Ag3OsPd2

Alexandria ALEX

Alex-ID: agm046986780 · Space group: P2/m (#10)

Basic Information

Formula
Sc6Ag3OsPd2
Alex-ID
agm046986780
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.43
ų
Cell a
3.3074
Å
Cell b
7.6379
Å
Cell c
9.5690
Å
α angle
70.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ag3OsPd2
Sc
6.00 · 50.0%
Ag
3.00 · 25.0%
Os
1.00 · 8.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.5353
eV/atom
Corrected total energy
-74.5814
eV
Raw total energy
-74.5814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2666
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Sc8OsPd7 Sc4Ag3Pd Sc2AgOs

Computed at

2024-11-02 23:39:57.796276

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: agm046986780).

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 agm046986780
data_agm046986780
_cell_length_a     3.30739
_cell_length_b     7.63786
_cell_length_c     9.56903
_cell_angle_alpha  70.19313
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.42601
_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 0.81142 0.41500 1.00000
  Sc2 Sc 0.00000 0.15819 0.08044 1.00000
  Sc3 Sc 0.00000 0.18858 0.58500 1.00000
  Sc4 Sc 0.00000 0.49544 0.73722 1.00000
  Sc5 Sc 0.00000 0.50456 0.26278 1.00000
  Sc6 Sc 0.00000 0.84181 0.91956 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.83775 0.66464 1.00000
  Ag3 Ag 0.50000 0.16225 0.33536 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.83415 0.16315 1.00000
  Pd2 Pd 0.50000 0.16585 0.83685 1.00000
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