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SmCu10Ag

Alexandria ALEX

Alex-ID: agm005589321 · Space group: Pmmm (#47)

Basic Information

Formula
SmCu10Ag
Alex-ID
agm005589321
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.38
ų
Cell a
4.1035
Å
Cell b
4.9636
Å
Cell c
8.6107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu10Ag
Sm
1.00 · 8.3%
Cu
10.00 · 83.3%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-48.9125
eV
Raw total energy
-48.9125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1576
eV
DOS at Fermi level
5.5757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

SmCu4Ag Cu

Computed at

2023-06-09 05:07:09.462282

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: agm005589321).

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 agm005589321
data_agm005589321
_cell_length_a     4.10351
_cell_length_b     4.96356
_cell_length_c     8.61070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.38309
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.34440 1.00000
  Cu2 Cu 0.00000 0.50000 0.81523 1.00000
  Cu3 Cu 0.00000 0.50000 0.18477 1.00000
  Cu4 Cu 0.00000 0.00000 0.65560 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.50000 0.24859 0.25188 1.00000
  Cu8 Cu 0.50000 0.75141 0.74812 1.00000
  Cu9 Cu 0.50000 0.75141 0.25188 1.00000
  Cu10 Cu 0.50000 0.24859 0.74812 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
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