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Sm6ScAg5

Alexandria ALEX

Alex-ID: agm006136502 · Space group: Cmmm (#65)

Basic Information

Formula
Sm6ScAg5
Alex-ID
agm006136502
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
313.66
ų
Cell a
5.2704
Å
Cell b
7.4005
Å
Cell c
8.4659
Å
α angle
90.00
°
β angle
108.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ScAg5
Sc
1.00 · 8.3%
Ag
5.00 · 41.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-51.1857
eV
Raw total energy
-51.1857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
10.0450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Sc2Ag Sm SmAg

Computed at

2023-09-06 06:23:59.679446

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: agm006136502).

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 agm006136502
data_agm006136502
_cell_length_a     5.27037
_cell_length_b     7.40050
_cell_length_c     8.46587
_cell_angle_alpha  90.00089
_cell_angle_beta   108.20792
_cell_angle_gamma  90.00003
_cell_volume       313.66412
_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
  Ag1 Ag 0.66925 0.50000 0.33707 1.00000
  Ag2 Ag 0.35211 0.99998 0.70467 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.64789 0.00002 0.29533 1.00000
  Ag5 Ag 0.33075 0.50000 0.66293 1.00000
  Sm1 Sm 0.82778 0.75421 0.65656 1.00000
  Sm2 Sm 0.82778 0.24575 0.65654 1.00000
  Sm3 Sm 0.50000 0.26348 0.99999 1.00000
  Sm4 Sm 0.50000 0.73652 0.00001 1.00000
  Sm5 Sm 0.17222 0.75425 0.34346 1.00000
  Sm6 Sm 0.17222 0.24579 0.34344 1.00000
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