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Sm2YCu2

Alexandria ALEX

Alex-ID: agm003399005 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm2YCu2
Alex-ID
agm003399005
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
260.08
ų
Cell a
4.5329
Å
Cell b
5.4366
Å
Cell c
11.3049
Å
α angle
111.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2YCu2
Sm
4.00 · 40.0%
Y
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.0478
eV/atom
Corrected total energy
-48.9378
eV
Raw total energy
-48.9378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_208_spg11

Decomposition

YCu Sm SmCu

Computed at

2022-02-10 08:03:58.755143

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: agm003399005).

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 agm003399005
data_agm003399005
_cell_length_a     4.53288
_cell_length_b     5.43662
_cell_length_c     11.30490
_cell_angle_alpha  111.00329
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.08310
_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 0.25000 0.78070 0.87883 1.00000
  Sm2 Sm 0.75000 0.21930 0.12117 1.00000
  Sm3 Sm 0.25000 0.29155 0.54222 1.00000
  Sm4 Sm 0.75000 0.70845 0.45778 1.00000
  Y1 Y 0.25000 0.79975 0.21514 1.00000
  Y2 Y 0.75000 0.20025 0.78486 1.00000
  Cu1 Cu 0.25000 0.87531 0.64181 1.00000
  Cu2 Cu 0.75000 0.12469 0.35819 1.00000
  Cu3 Cu 0.25000 0.35845 0.97462 1.00000
  Cu4 Cu 0.75000 0.64155 0.02538 1.00000
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